From 4504f157920804a69644aed5c380ec488ba19d3a Mon Sep 17 00:00:00 2001 From: Chanin Nantasenamat <51851491+dataprofessor@users.noreply.github.com> Date: Tue, 9 Jun 2020 23:22:15 +0700 Subject: [PATCH] Add files via upload --- ...inesterase_Bioactivity_Data_Concised.ipynb | 3022 ++++++ ...inesterase_Exploratory_Data_Analysis.ipynb | 3349 +++++++ ...erase_Descriptor_Dataset_Preparation.ipynb | 8786 +++++++++++++++++ 3 files changed, 15157 insertions(+) create mode 100644 python/CDD_ML_Part_1_Acetylcholinesterase_Bioactivity_Data_Concised.ipynb create mode 100644 python/CDD_ML_Part_2_Acetylcholinesterase_Exploratory_Data_Analysis.ipynb create mode 100644 python/CDD_ML_Part_3_Acetylcholinesterase_Descriptor_Dataset_Preparation.ipynb diff --git a/python/CDD_ML_Part_1_Acetylcholinesterase_Bioactivity_Data_Concised.ipynb b/python/CDD_ML_Part_1_Acetylcholinesterase_Bioactivity_Data_Concised.ipynb new file mode 100644 index 0000000..0709fca --- /dev/null +++ b/python/CDD_ML_Part_1_Acetylcholinesterase_Bioactivity_Data_Concised.ipynb @@ -0,0 +1,3022 @@ +{ + "nbformat": 4, + "nbformat_minor": 0, + "metadata": { + "colab": { + "name": "CDD-ML-Part-1-Bioactivity-Data-Concised-Acetylcholinesterase.ipynb", + "provenance": [], + "collapsed_sections": [] + }, + "kernelspec": { + "name": "python3", + "display_name": "Python 3" + } + }, + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "id": "wSFbIMb87cHu", + "colab_type": "text" + }, + "source": [ + "# **Bioinformatics Project - Computational Drug Discovery [Part 1] Download Bioactivity Data (Concised version)**\n", + "\n", + "Chanin Nantasenamat\n", + "\n", + "[*'Data Professor' YouTube channel*](http://youtube.com/dataprofessor)\n", + "\n", + "In this Jupyter notebook, we will be building a real-life **data science project** that you can include in your **data science portfolio**. Particularly, we will be building a machine learning model using the ChEMBL bioactivity data.\n", + "\n", + "In **Part 1**, we will be performing Data Collection and Pre-Processing from the ChEMBL Database.\n", + "\n", + "Note for this Concised Version:\n", + "* Redundant code cells were deleted.\n", + "* Code cells for saving files to Google Drive has been deleted.\n", + "\n", + "---" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "3iQiERxumDor", + "colab_type": "text" + }, + "source": [ + "## **ChEMBL Database**\n", + "\n", + "The [*ChEMBL Database*](https://www.ebi.ac.uk/chembl/) is a database that contains curated bioactivity data of more than 2 million compounds. It is compiled from more than 76,000 documents, 1.2 million assays and the data spans 13,000 targets and 1,800 cells and 33,000 indications.\n", + "[Data as of March 25, 2020; ChEMBL version 26]." + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "iryGAwAIQ4yf", + "colab_type": "text" + }, + "source": [ + "## **Installing libraries**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "toGT1U_B7F2i", + "colab_type": "text" + }, + "source": [ + "Install the ChEMBL web service package so that we can retrieve bioactivity data from the ChEMBL Database." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "cJGExHQBfLh7", + "colab_type": "code", + "outputId": "dbeeb7ab-426b-481f-ca15-897f6c09451c", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 343 + } + }, + "source": [ + "! pip install chembl_webresource_client" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "stream", + "text": [ + "Collecting chembl_webresource_client\n", + "\u001b[?25l Downloading https://files.pythonhosted.org/packages/2e/48/0db29040c92726fcc6f99a5bc89e0ea8cf5a9d84753ebaaf53108792da2a/chembl-webresource-client-0.10.2.tar.gz (51kB)\n", + "\r\u001b[K |██████▍ | 10kB 21.5MB/s eta 0:00:01\r\u001b[K |████████████▊ | 20kB 1.7MB/s eta 0:00:01\r\u001b[K |███████████████████ | 30kB 2.5MB/s eta 0:00:01\r\u001b[K |█████████████████████████▍ | 40kB 3.3MB/s eta 0:00:01\r\u001b[K |███████████████████████████████▊| 51kB 2.1MB/s eta 0:00:01\r\u001b[K |████████████████████████████████| 61kB 2.1MB/s \n", + "\u001b[?25hRequirement already satisfied: urllib3 in /usr/local/lib/python3.6/dist-packages (from chembl_webresource_client) (1.24.3)\n", + "Requirement already satisfied: requests>=2.18.4 in /usr/local/lib/python3.6/dist-packages (from chembl_webresource_client) (2.23.0)\n", + "Collecting requests-cache>=0.4.7\n", + " Downloading https://files.pythonhosted.org/packages/7f/55/9b1c40eb83c16d8fc79c5f6c2ffade04208b080670fbfc35e0a5effb5a92/requests_cache-0.5.2-py2.py3-none-any.whl\n", + "Requirement already satisfied: easydict in /usr/local/lib/python3.6/dist-packages (from chembl_webresource_client) (1.9)\n", + "Requirement already satisfied: idna<3,>=2.5 in /usr/local/lib/python3.6/dist-packages (from requests>=2.18.4->chembl_webresource_client) (2.9)\n", + "Requirement already satisfied: chardet<4,>=3.0.2 in /usr/local/lib/python3.6/dist-packages (from requests>=2.18.4->chembl_webresource_client) (3.0.4)\n", + "Requirement already satisfied: certifi>=2017.4.17 in /usr/local/lib/python3.6/dist-packages (from requests>=2.18.4->chembl_webresource_client) (2020.4.5.1)\n", + "Building wheels for collected packages: chembl-webresource-client\n", + " Building wheel for chembl-webresource-client (setup.py) ... \u001b[?25l\u001b[?25hdone\n", + " Created wheel for chembl-webresource-client: filename=chembl_webresource_client-0.10.2-cp36-none-any.whl size=55661 sha256=a52d78c7928723755f476d68cdfcd640830e02a8ab2d24d68d28e0d0df1dcf8d\n", + " Stored in directory: /root/.cache/pip/wheels/e6/96/19/3f042bfda7c669bfe24c8278477f57b0fbbf3e488b4c09e3a8\n", + "Successfully built chembl-webresource-client\n", + "Installing collected packages: requests-cache, chembl-webresource-client\n", + "Successfully installed chembl-webresource-client-0.10.2 requests-cache-0.5.2\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "J0kJjL8gb5nX", + "colab_type": "text" + }, + "source": [ + "## **Importing libraries**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "RXoCvMPPfNrv", + "colab_type": "code", + "colab": {} + }, + "source": [ + "# Import necessary libraries\n", + "import pandas as pd\n", + "from chembl_webresource_client.new_client import new_client" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "1FgUai1bfigC", + "colab_type": "text" + }, + "source": [ + "## **Search for Target protein**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "7lBsDrD0gAqH", + "colab_type": "text" + }, + "source": [ + "### **Target search for Acetylcholinesterase**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "Vxtp79so4ZjF", + "colab_type": "code", + "outputId": "92e78250-8b71-4912-f0eb-dd48bb563aaa", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 1000 + } + }, + "source": [ + "# Target search for coronavirus\n", + "target = new_client.target\n", + "target_query = target.search('acetylcholinesterase')\n", + "targets = pd.DataFrame.from_dict(target_query)\n", + "targets" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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cross_referencesorganismpref_namescorespecies_group_flagtarget_chembl_idtarget_componentstarget_typetax_id
0[{'xref_id': 'P22303', 'xref_name': None, 'xre...Homo sapiensAcetylcholinesterase27.0FalseCHEMBL220[{'accession': 'P22303', 'component_descriptio...SINGLE PROTEIN9606
1[]Homo sapiensCholinesterases; ACHE & BCHE27.0FalseCHEMBL2095233[{'accession': 'P06276', 'component_descriptio...SELECTIVITY GROUP9606
2[]Drosophila melanogasterAcetylcholinesterase17.0FalseCHEMBL2242744[{'accession': 'P07140', 'component_descriptio...SINGLE PROTEIN7227
3[]Nephotettix cincticepsAce-orthologous acetylcholinesterase17.0FalseCHEMBL2366514[{'accession': 'Q9NJH6', 'component_descriptio...SINGLE PROTEIN94400
4[{'xref_id': 'P04058', 'xref_name': None, 'xre...Torpedo californicaAcetylcholinesterase15.0FalseCHEMBL4780[{'accession': 'P04058', 'component_descriptio...SINGLE PROTEIN7787
5[{'xref_id': 'P21836', 'xref_name': None, 'xre...Mus musculusAcetylcholinesterase15.0FalseCHEMBL3198[{'accession': 'P21836', 'component_descriptio...SINGLE PROTEIN10090
6[{'xref_id': 'P37136', 'xref_name': None, 'xre...Rattus norvegicusAcetylcholinesterase15.0FalseCHEMBL3199[{'accession': 'P37136', 'component_descriptio...SINGLE PROTEIN10116
7[{'xref_id': 'O42275', 'xref_name': None, 'xre...Electrophorus electricusAcetylcholinesterase15.0FalseCHEMBL4078[{'accession': 'O42275', 'component_descriptio...SINGLE PROTEIN8005
8[{'xref_id': 'P23795', 'xref_name': None, 'xre...Bos taurusAcetylcholinesterase15.0FalseCHEMBL4768[{'accession': 'P23795', 'component_descriptio...SINGLE PROTEIN9913
9[]Anopheles gambiaeAcetylcholinesterase15.0FalseCHEMBL2046266[{'accession': 'Q869C3', 'component_descriptio...SINGLE PROTEIN7165
10[]Leptinotarsa decemlineataAcetylcholinesterase15.0FalseCHEMBL2366490[{'accession': 'Q27677', 'component_descriptio...SINGLE PROTEIN7539
11[]Gallus gallusAcetylcholinesterase15.0FalseCHEMBL3227914[{'accession': 'P36196', 'component_descriptio...SINGLE PROTEIN9031
12[]Danio rerioAcetylcholinesterase15.0FalseCHEMBL3308995[{'accession': 'Q9DDE3', 'component_descriptio...SINGLE PROTEIN7955
13[]Aedes aegyptiAcetylcholinesterase15.0FalseCHEMBL4295607[{'accession': 'Q6A2E2', 'component_descriptio...SINGLE PROTEIN7159
14[{'xref_id': 'Q95P20', 'xref_name': None, 'xre...Musca domesticaAcetylcholinesterase14.0FalseCHEMBL5752[{'accession': 'Q95P20', 'component_descriptio...SINGLE PROTEIN7370
15[]Plutella xylostellaAcetylcholinesterase14.0FalseCHEMBL2242729[{'accession': 'Q8MZM0', 'component_descriptio...SINGLE PROTEIN51655
16[]Musca domesticaAcetylcholinesterase14.0FalseCHEMBL2242743[{'accession': 'Q7YWJ9', 'component_descriptio...SINGLE PROTEIN7370
17[]Pediculus humanus capitisAcetylcholinesterase14.0FalseCHEMBL2362988[{'accession': 'A2PZ98', 'component_descriptio...SINGLE PROTEIN121226
18[]Spodoptera lituraAcetylcholinesterase14.0FalseCHEMBL2366422[{'accession': 'C5IU80', 'component_descriptio...SINGLE PROTEIN69820
19[]Laodelphax striatellaAcetylcholinesterase14.0FalseCHEMBL2366446[{'accession': 'K4JQ36', 'component_descriptio...SINGLE PROTEIN195883
20[]Schizaphis graminumAcetylcholinesterase14.0FalseCHEMBL2366511[{'accession': 'Q9BMJ1', 'component_descriptio...SINGLE PROTEIN13262
21[]Caenorhabditis elegansAcetylcholinesterase 114.0FalseCHEMBL3341583[{'accession': 'P38433', 'component_descriptio...SINGLE PROTEIN6239
22[]Rattus norvegicusAcetylcholinesterase and butyrylcholinesterase...13.0FalseCHEMBL2111475[{'accession': 'P37136', 'component_descriptio...SELECTIVITY GROUP10116
\n", + "
" + ], + "text/plain": [ + " cross_references ... tax_id\n", + "0 [{'xref_id': 'P22303', 'xref_name': None, 'xre... ... 9606\n", + "1 [] ... 9606\n", + "2 [] ... 7227\n", + "3 [] ... 94400\n", + "4 [{'xref_id': 'P04058', 'xref_name': None, 'xre... ... 7787\n", + "5 [{'xref_id': 'P21836', 'xref_name': None, 'xre... ... 10090\n", + "6 [{'xref_id': 'P37136', 'xref_name': None, 'xre... ... 10116\n", + "7 [{'xref_id': 'O42275', 'xref_name': None, 'xre... ... 8005\n", + "8 [{'xref_id': 'P23795', 'xref_name': None, 'xre... ... 9913\n", + "9 [] ... 7165\n", + "10 [] ... 7539\n", + "11 [] ... 9031\n", + "12 [] ... 7955\n", + "13 [] ... 7159\n", + "14 [{'xref_id': 'Q95P20', 'xref_name': None, 'xre... ... 7370\n", + "15 [] ... 51655\n", + "16 [] ... 7370\n", + "17 [] ... 121226\n", + "18 [] ... 69820\n", + "19 [] ... 195883\n", + "20 [] ... 13262\n", + "21 [] ... 6239\n", + "22 [] ... 10116\n", + "\n", + "[23 rows x 9 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 3 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "Y5OPfEALjAfZ", + "colab_type": "text" + }, + "source": [ + "### **Select and retrieve bioactivity data for *Human Acetylcholinesterase* (first entry)**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "gSQ3aroOgML7", + "colab_type": "text" + }, + "source": [ + "We will assign the fifth entry (which corresponds to the target protein, *Human Acetylcholinesterase*) to the ***selected_target*** variable " + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "StrcHMVLha7u", + "colab_type": "code", + "outputId": "6cd12d1e-46b2-47ce-efcb-7d3c49fa3712", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 34 + } + }, + "source": [ + "selected_target = targets.target_chembl_id[0]\n", + "selected_target" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": [ + "'CHEMBL220'" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 4 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "GWd2DRalgjzB", + "colab_type": "text" + }, + "source": [ + "Here, we will retrieve only bioactivity data for *Human Acetylcholinesterase* (CHEMBL220) that are reported as pChEMBL values." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "LeFbV_CsSP8D", + "colab_type": "code", + "colab": {} + }, + "source": [ + "activity = new_client.activity\n", + "res = activity.filter(target_chembl_id=selected_target).filter(standard_type=\"IC50\")" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "LrzAcEFnYzBY", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df = pd.DataFrame.from_dict(res)" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "s9iUAXFdSkoM", + "colab_type": "code", + "outputId": "bb88ea44-9a54-44bf-b178-07558a80edb6", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 779 + } + }, + "source": [ + "df" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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activity_commentactivity_idactivity_propertiesassay_chembl_idassay_descriptionassay_typebao_endpointbao_formatbao_labelcanonical_smilesdata_validity_commentdata_validity_descriptiondocument_chembl_iddocument_journaldocument_yearligand_efficiencymolecule_chembl_idmolecule_pref_nameparent_molecule_chembl_idpchembl_valuepotential_duplicatequdt_unitsrecord_idrelationsrc_idstandard_flagstandard_relationstandard_text_valuestandard_typestandard_unitsstandard_upper_valuestandard_valuetarget_chembl_idtarget_organismtarget_pref_nametarget_tax_idtext_valuetoidtypeunitsuo_unitsupper_valuevalue
0None33969[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1NoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '19.61', 'le': '0.36', 'lle': '3.32', ...CHEMBL133897NoneCHEMBL1338976.12Falsehttp://www.openphacts.org/units/Nanomolar252547=1True=NoneIC50nMNone750.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.75
1None37563[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1NoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '18.57', 'le': '0.38', 'lle': '2.45', ...CHEMBL336398NoneCHEMBL3363987.00Falsehttp://www.openphacts.org/units/Nanomolar252533=1True=NoneIC50nMNone100.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.1
2None37565[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1NoneNoneCHEMBL1148382J. Med. Chem.2004.0NoneCHEMBL131588NoneCHEMBL131588NoneFalsehttp://www.openphacts.org/units/Nanomolar252530>1True>NoneIC50nMNone50000.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None50.0
3None38902[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)FNoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '16.11', 'le': '0.34', 'lle': '1.81', ...CHEMBL130628NoneCHEMBL1306286.52Falsehttp://www.openphacts.org/units/Nanomolar252534=1True=NoneIC50nMNone300.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.3
4None41170[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)CNoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '17.60', 'le': '0.36', 'lle': '3.00', ...CHEMBL130478NoneCHEMBL1304786.10Falsehttp://www.openphacts.org/units/Nanomolar252552=1True=NoneIC50nMNone800.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.8
....................................................................................................................................
7021None18798886[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '9.75', 'le': '0.21', 'lle': '-1.76', ...CHEMBL4281727NoneCHEMBL42817275.42Falsehttp://www.openphacts.org/units/Nanomolar3124025=1True=NoneIC50nMNone3810.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None3.81
7022None18798887[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '10.47', 'le': '0.20', 'lle': '-0.87',...CHEMBL4292349NoneCHEMBL42923495.46Falsehttp://www.openphacts.org/units/Nanomolar3124026=1True=NoneIC50nMNone3460.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None3.46
7023None18798888[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '11.07', 'le': '0.21', 'lle': '-0.73',...CHEMBL4278260NoneCHEMBL42782605.56Falsehttp://www.openphacts.org/units/Nanomolar3124027=1True=NoneIC50nMNone2780.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None2.78
7024None18798889[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatO=C(/C=C/c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '18.21', 'le': '0.33', 'lle': '2.23', ...CHEMBL3819548NoneCHEMBL38195486.35Falsehttp://www.openphacts.org/units/Nanomolar3124014=1True=NoneIC50nMNone450.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.45
7025None18798890[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatO=C(/C=C/c1ccc(O)cc1)NCCC1CCN(Cc2ccccc2)CC1NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '15.36', 'le': '0.28', 'lle': '1.78', ...CHEMBL3819320NoneCHEMBL38193205.60Falsehttp://www.openphacts.org/units/Nanomolar3124015=1True=NoneIC50nMNone2510.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None2.51
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7026 rows × 43 columns

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" + ], + "text/plain": [ + " activity_comment activity_id ... upper_value value\n", + "0 None 33969 ... None 0.75\n", + "1 None 37563 ... None 0.1\n", + "2 None 37565 ... None 50.0\n", + "3 None 38902 ... None 0.3\n", + "4 None 41170 ... None 0.8\n", + "... ... ... ... ... ...\n", + "7021 None 18798886 ... None 3.81\n", + "7022 None 18798887 ... None 3.46\n", + "7023 None 18798888 ... None 2.78\n", + "7024 None 18798889 ... None 0.45\n", + "7025 None 18798890 ... None 2.51\n", + "\n", + "[7026 rows x 43 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 7 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "fQ78N26Fg15T", + "colab_type": "text" + }, + "source": [ + "Finally we will save the resulting bioactivity data to a CSV file **bioactivity_data.csv**." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "ZvUUEIVxTOH1", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df.to_csv('acetylcholinesterase_01_bioactivity_data_raw.csv', index=False)" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "_GXMpFNUOn_8", + "colab_type": "text" + }, + "source": [ + "## **Handling missing data**\n", + "If any compounds has missing value for the **standard_value** and **canonical_smiles** column then drop it." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "hkVOdk6ZR396", + "colab_type": "code", + "outputId": "f8a638fe-75d1-4fae-d4c8-b3b1e6458174", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 813 + } + }, + "source": [ + "df2 = df[df.standard_value.notna()]\n", + "df2 = df2[df.canonical_smiles.notna()]\n", + "df2" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "stream", + "text": [ + "/usr/local/lib/python3.6/dist-packages/ipykernel_launcher.py:2: UserWarning: Boolean Series key will be reindexed to match DataFrame index.\n", + " \n" + ], + "name": "stderr" + }, + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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activity_commentactivity_idactivity_propertiesassay_chembl_idassay_descriptionassay_typebao_endpointbao_formatbao_labelcanonical_smilesdata_validity_commentdata_validity_descriptiondocument_chembl_iddocument_journaldocument_yearligand_efficiencymolecule_chembl_idmolecule_pref_nameparent_molecule_chembl_idpchembl_valuepotential_duplicatequdt_unitsrecord_idrelationsrc_idstandard_flagstandard_relationstandard_text_valuestandard_typestandard_unitsstandard_upper_valuestandard_valuetarget_chembl_idtarget_organismtarget_pref_nametarget_tax_idtext_valuetoidtypeunitsuo_unitsupper_valuevalue
0None33969[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1NoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '19.61', 'le': '0.36', 'lle': '3.32', ...CHEMBL133897NoneCHEMBL1338976.12Falsehttp://www.openphacts.org/units/Nanomolar252547=1True=NoneIC50nMNone750.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.75
1None37563[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1NoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '18.57', 'le': '0.38', 'lle': '2.45', ...CHEMBL336398NoneCHEMBL3363987.00Falsehttp://www.openphacts.org/units/Nanomolar252533=1True=NoneIC50nMNone100.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.1
2None37565[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1NoneNoneCHEMBL1148382J. Med. Chem.2004.0NoneCHEMBL131588NoneCHEMBL131588NoneFalsehttp://www.openphacts.org/units/Nanomolar252530>1True>NoneIC50nMNone50000.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None50.0
3None38902[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)FNoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '16.11', 'le': '0.34', 'lle': '1.81', ...CHEMBL130628NoneCHEMBL1306286.52Falsehttp://www.openphacts.org/units/Nanomolar252534=1True=NoneIC50nMNone300.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.3
4None41170[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)CNoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '17.60', 'le': '0.36', 'lle': '3.00', ...CHEMBL130478NoneCHEMBL1304786.10Falsehttp://www.openphacts.org/units/Nanomolar252552=1True=NoneIC50nMNone800.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.8
....................................................................................................................................
7021None18798886[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '9.75', 'le': '0.21', 'lle': '-1.76', ...CHEMBL4281727NoneCHEMBL42817275.42Falsehttp://www.openphacts.org/units/Nanomolar3124025=1True=NoneIC50nMNone3810.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None3.81
7022None18798887[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '10.47', 'le': '0.20', 'lle': '-0.87',...CHEMBL4292349NoneCHEMBL42923495.46Falsehttp://www.openphacts.org/units/Nanomolar3124026=1True=NoneIC50nMNone3460.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None3.46
7023None18798888[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '11.07', 'le': '0.21', 'lle': '-0.73',...CHEMBL4278260NoneCHEMBL42782605.56Falsehttp://www.openphacts.org/units/Nanomolar3124027=1True=NoneIC50nMNone2780.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None2.78
7024None18798889[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatO=C(/C=C/c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '18.21', 'le': '0.33', 'lle': '2.23', ...CHEMBL3819548NoneCHEMBL38195486.35Falsehttp://www.openphacts.org/units/Nanomolar3124014=1True=NoneIC50nMNone450.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.45
7025None18798890[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatO=C(/C=C/c1ccc(O)cc1)NCCC1CCN(Cc2ccccc2)CC1NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '15.36', 'le': '0.28', 'lle': '1.78', ...CHEMBL3819320NoneCHEMBL38193205.60Falsehttp://www.openphacts.org/units/Nanomolar3124015=1True=NoneIC50nMNone2510.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None2.51
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5835 rows × 43 columns

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0None33969[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1NoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '19.61', 'le': '0.36', 'lle': '3.32', ...CHEMBL133897NoneCHEMBL1338976.12Falsehttp://www.openphacts.org/units/Nanomolar252547=1True=NoneIC50nMNone750.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.75
1None37563[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1NoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '18.57', 'le': '0.38', 'lle': '2.45', ...CHEMBL336398NoneCHEMBL3363987.00Falsehttp://www.openphacts.org/units/Nanomolar252533=1True=NoneIC50nMNone100.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.1
2None37565[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1NoneNoneCHEMBL1148382J. Med. Chem.2004.0NoneCHEMBL131588NoneCHEMBL131588NoneFalsehttp://www.openphacts.org/units/Nanomolar252530>1True>NoneIC50nMNone50000.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None50.0
3None38902[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)FNoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '16.11', 'le': '0.34', 'lle': '1.81', ...CHEMBL130628NoneCHEMBL1306286.52Falsehttp://www.openphacts.org/units/Nanomolar252534=1True=NoneIC50nMNone300.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.3
4None41170[]CHEMBL643384Inhibitory concentration against acetylcholine...BBAO_0000190BAO_0000357single protein formatCSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)CNoneNoneCHEMBL1148382J. Med. Chem.2004.0{'bei': '17.60', 'le': '0.36', 'lle': '3.00', ...CHEMBL130478NoneCHEMBL1304786.10Falsehttp://www.openphacts.org/units/Nanomolar252552=1True=NoneIC50nMNone800.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None0.8
....................................................................................................................................
7019None18798884[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '10.98', 'le': '0.21', 'lle': '-1.46',...CHEMBL4293155NoneCHEMBL42931555.61Falsehttp://www.openphacts.org/units/Nanomolar3124023=1True=NoneIC50nMNone2440.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None2.44
7020None18798885[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '10.95', 'le': '0.21', 'lle': '-1.47',...CHEMBL4282558NoneCHEMBL42825585.59Falsehttp://www.openphacts.org/units/Nanomolar3124024=1True=NoneIC50nMNone2540.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None2.54
7021None18798886[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '9.75', 'le': '0.21', 'lle': '-1.76', ...CHEMBL4281727NoneCHEMBL42817275.42Falsehttp://www.openphacts.org/units/Nanomolar3124025=1True=NoneIC50nMNone3810.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None3.81
7022None18798887[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '10.47', 'le': '0.20', 'lle': '-0.87',...CHEMBL4292349NoneCHEMBL42923495.46Falsehttp://www.openphacts.org/units/Nanomolar3124026=1True=NoneIC50nMNone3460.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None3.46
7023None18798888[]CHEMBL4274263Inhibition of human erythrocyte AChE using ace...BBAO_0000190BAO_0000357single protein formatCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...NoneNoneCHEMBL4270597Eur J Med Chem2018.0{'bei': '11.07', 'le': '0.21', 'lle': '-0.73',...CHEMBL4278260NoneCHEMBL42782605.56Falsehttp://www.openphacts.org/units/Nanomolar3124027=1True=NoneIC50nMNone2780.0CHEMBL220Homo sapiensAcetylcholinesterase9606NoneNoneIC50uMUO_0000065None2.78
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4695 rows × 43 columns

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" + ], + "text/plain": [ + " activity_comment activity_id ... upper_value value\n", + "0 None 33969 ... None 0.75\n", + "1 None 37563 ... None 0.1\n", + "2 None 37565 ... None 50.0\n", + "3 None 38902 ... None 0.3\n", + "4 None 41170 ... None 0.8\n", + "... ... ... ... ... ...\n", + "7019 None 18798884 ... None 2.44\n", + "7020 None 18798885 ... None 2.54\n", + "7021 None 18798886 ... None 3.81\n", + "7022 None 18798887 ... None 3.46\n", + "7023 None 18798888 ... None 2.78\n", + "\n", + "[4695 rows x 43 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 11 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "5H4sSFAWhV9B", + "colab_type": "text" + }, + "source": [ + "## **Data pre-processing of the bioactivity data**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "Nv2dzid_hzKd", + "colab_type": "text" + }, + "source": [ + "### **Combine the 3 columns (molecule_chembl_id,canonical_smiles,standard_value) and bioactivity_class into a DataFrame**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "0NCLYmrASgha", + "colab_type": "code", + "outputId": "d85ee5a6-e7bc-4be6-a621-6df526d065f9", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "selection = ['molecule_chembl_id','canonical_smiles','standard_value']\n", + "df3 = df2_nr[selection]\n", + "df3" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idcanonical_smilesstandard_value
0CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1750.0
1CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1100.0
2CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc150000.0
3CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F300.0
4CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C800.0
............
7019CHEMBL4293155CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...2440.0
7020CHEMBL4282558CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...2540.0
7021CHEMBL4281727CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...3810.0
7022CHEMBL4292349CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...3460.0
7023CHEMBL4278260CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...2780.0
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4695 rows × 3 columns

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" + ], + "text/plain": [ + " molecule_chembl_id ... standard_value\n", + "0 CHEMBL133897 ... 750.0\n", + "1 CHEMBL336398 ... 100.0\n", + "2 CHEMBL131588 ... 50000.0\n", + "3 CHEMBL130628 ... 300.0\n", + "4 CHEMBL130478 ... 800.0\n", + "... ... ... ...\n", + "7019 CHEMBL4293155 ... 2440.0\n", + "7020 CHEMBL4282558 ... 2540.0\n", + "7021 CHEMBL4281727 ... 3810.0\n", + "7022 CHEMBL4292349 ... 3460.0\n", + "7023 CHEMBL4278260 ... 2780.0\n", + "\n", + "[4695 rows x 3 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 12 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "d0ObVWGmkj_L", + "colab_type": "text" + }, + "source": [ + "Saves dataframe to CSV file" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "pAzJTVu4kMd_", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df3.to_csv('acetylcholinesterase_02_bioactivity_data_preprocessed.csv', index=False)" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "tO22XVlzhkXR", + "colab_type": "text" + }, + "source": [ + "### **Labeling compounds as either being active, inactive or intermediate**\n", + "The bioactivity data is in the IC50 unit. Compounds having values of less than 1000 nM will be considered to be **active** while those greater than 10,000 nM will be considered to be **inactive**. As for those values in between 1,000 and 10,000 nM will be referred to as **intermediate**. " + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "Ck9Z2M9CkRy_", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df4 = pd.read_csv('acetylcholinesterase_02_bioactivity_data_preprocessed.csv')" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "1E8rz7oMOd-5", + "colab_type": "code", + "colab": {} + }, + "source": [ + "bioactivity_threshold = []\n", + "for i in df4.standard_value:\n", + " if float(i) >= 10000:\n", + " bioactivity_threshold.append(\"inactive\")\n", + " elif float(i) <= 1000:\n", + " bioactivity_threshold.append(\"active\")\n", + " else:\n", + " bioactivity_threshold.append(\"intermediate\")" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "Li64nUiZQ-y2", + "colab_type": "code", + "outputId": "18546d01-c66f-4f6e-aca8-14562339ba17", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "bioactivity_class = pd.Series(bioactivity_threshold, name='class')\n", + "df5 = pd.concat([df4, bioactivity_class], axis=1)\n", + "df5" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idcanonical_smilesstandard_valueclass
0CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1750.0active
1CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1100.0active
2CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc150000.0inactive
3CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F300.0active
4CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C800.0active
...............
4690CHEMBL4293155CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...2440.0intermediate
4691CHEMBL4282558CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...2540.0intermediate
4692CHEMBL4281727CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...3810.0intermediate
4693CHEMBL4292349CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...3460.0intermediate
4694CHEMBL4278260CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...2780.0intermediate
\n", + "

4695 rows × 4 columns

\n", + "
" + ], + "text/plain": [ + " molecule_chembl_id ... class\n", + "0 CHEMBL133897 ... active\n", + "1 CHEMBL336398 ... active\n", + "2 CHEMBL131588 ... inactive\n", + "3 CHEMBL130628 ... active\n", + "4 CHEMBL130478 ... active\n", + "... ... ... ...\n", + "4690 CHEMBL4293155 ... intermediate\n", + "4691 CHEMBL4282558 ... intermediate\n", + "4692 CHEMBL4281727 ... intermediate\n", + "4693 CHEMBL4292349 ... intermediate\n", + "4694 CHEMBL4278260 ... intermediate\n", + "\n", + "[4695 rows x 4 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 16 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "9tlgyexWh7YJ", + "colab_type": "text" + }, + "source": [ + "Saves dataframe to CSV file" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "nSNia7suXstR", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df5.to_csv('acetylcholinesterase_03_bioactivity_data_curated.csv', index=False)" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "0eCQTu9MnzyH", + "colab_type": "code", + "outputId": "bb0dd61b-5a21-44cb-cb12-f356784c7b7e", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 68 + } + }, + "source": [ + "! zip acetylcholinesterase.zip *.csv" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "stream", + "text": [ + " adding: acetylcholinesterase_01_bioactivity_data_raw.csv (deflated 90%)\n", + " adding: acetylcholinesterase_02_bioactivity_data_preprocessed.csv (deflated 81%)\n", + " adding: acetylcholinesterase_03_bioactivity_data_curated.csv (deflated 82%)\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "UuZf5-MEd-H5", + "colab_type": "code", + "outputId": "d27dac4e-a925-4645-9e0d-ab43127b4eb2", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 119 + } + }, + "source": [ + "! ls -l" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "stream", + "text": [ + "total 4668\n", + "-rw-r--r-- 1 root root 3562870 Jun 1 15:03 acetylcholinesterase_01_bioactivity_data_raw.csv\n", + "-rw-r--r-- 1 root root 342989 Jun 1 15:03 acetylcholinesterase_02_bioactivity_data_preprocessed.csv\n", + "-rw-r--r-- 1 root root 385924 Jun 1 15:03 acetylcholinesterase_03_bioactivity_data_curated.csv\n", + "-rw-r--r-- 1 root root 475843 Jun 1 15:03 acetylcholinesterase.zip\n", + "drwxr-xr-x 1 root root 4096 May 27 16:27 sample_data\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "ZywB5K_Dlawb", + "colab_type": "text" + }, + "source": [ + "---" + ] + } + ] +} \ No newline at end of file diff --git a/python/CDD_ML_Part_2_Acetylcholinesterase_Exploratory_Data_Analysis.ipynb b/python/CDD_ML_Part_2_Acetylcholinesterase_Exploratory_Data_Analysis.ipynb new file mode 100644 index 0000000..c6f3ea6 --- /dev/null +++ b/python/CDD_ML_Part_2_Acetylcholinesterase_Exploratory_Data_Analysis.ipynb @@ -0,0 +1,3349 @@ +{ + "nbformat": 4, + "nbformat_minor": 0, + "metadata": { + "colab": { + "name": "CDD-ML-Part-2-Exploratory-Data-Analysis-Acetylcholinesterase.ipynb", + "provenance": [], + "collapsed_sections": [] + }, + "kernelspec": { + "name": "python3", + "display_name": "Python 3" + } + }, + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "id": "l0Y7_lgN4jzM", + "colab_type": "text" + }, + "source": [ + "# **Bioinformatics Project - Computational Drug Discovery [Part 2] Exploratory Data Analysis**\n", + "\n", + "Chanin Nantasenamat\n", + "\n", + "[*'Data Professor' YouTube channel*](http://youtube.com/dataprofessor)\n", + "\n", + "In this Jupyter notebook, we will be building a real-life **data science project** that you can include in your **data science portfolio**. Particularly, we will be building a machine learning model using the ChEMBL bioactivity data.\n", + "\n", + "In **Part 2**, we will be performing Descriptor Calculation and Exploratory Data Analysis.\n", + "\n", + "---" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "o-4IOizard4P", + "colab_type": "text" + }, + "source": [ + "## **Install conda and rdkit**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "H0mjQ2PcrSe5", + "colab_type": "code", + "outputId": "10fb9322-6afb-4873-8c41-0e6bfbe9d0b2", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 1000 + } + }, + "source": [ + "! wget https://repo.anaconda.com/miniconda/Miniconda3-py37_4.8.2-Linux-x86_64.sh\n", + "! chmod +x Miniconda3-py37_4.8.2-Linux-x86_64.sh\n", + "! bash ./Miniconda3-py37_4.8.2-Linux-x86_64.sh -b -f -p /usr/local\n", + "! conda install -c rdkit rdkit -y\n", + "import sys\n", + "sys.path.append('/usr/local/lib/python3.7/site-packages/')" + ], + "execution_count": 1, + "outputs": [ + { + "output_type": "stream", + "text": [ + "--2020-06-09 15:43:15-- https://repo.anaconda.com/miniconda/Miniconda3-py37_4.8.2-Linux-x86_64.sh\n", + "Resolving repo.anaconda.com (repo.anaconda.com)... 104.16.130.3, 104.16.131.3, 2606:4700::6810:8203, ...\n", + "Connecting to repo.anaconda.com (repo.anaconda.com)|104.16.130.3|:443... connected.\n", + "HTTP request sent, awaiting response... 200 OK\n", + "Length: 85055499 (81M) [application/x-sh]\n", + "Saving to: ‘Miniconda3-py37_4.8.2-Linux-x86_64.sh’\n", + "\n", + "\r Miniconda 0%[ ] 0 --.-KB/s \r Miniconda3 48%[========> ] 39.18M 196MB/s \r Miniconda3- 96%[==================> ] 78.09M 195MB/s \rMiniconda3-py37_4.8 100%[===================>] 81.12M 195MB/s in 0.4s \n", + "\n", + "2020-06-09 15:43:15 (195 MB/s) - ‘Miniconda3-py37_4.8.2-Linux-x86_64.sh’ saved [85055499/85055499]\n", + "\n", + "PREFIX=/usr/local\n", + "Unpacking payload ...\n", + "Collecting package metadata (current_repodata.json): - \b\b\\ \b\b| \b\bdone\n", + "Solving environment: - \b\bdone\n", + "\n", + "## Package Plan ##\n", + "\n", + " environment location: /usr/local\n", + "\n", + " added / updated specs:\n", + " - _libgcc_mutex==0.1=main\n", + " - asn1crypto==1.3.0=py37_0\n", + " - ca-certificates==2020.1.1=0\n", + " - certifi==2019.11.28=py37_0\n", + " - cffi==1.14.0=py37h2e261b9_0\n", + " - chardet==3.0.4=py37_1003\n", + " - conda-package-handling==1.6.0=py37h7b6447c_0\n", + " - conda==4.8.2=py37_0\n", + " - cryptography==2.8=py37h1ba5d50_0\n", + " - idna==2.8=py37_0\n", + " - ld_impl_linux-64==2.33.1=h53a641e_7\n", + " - libedit==3.1.20181209=hc058e9b_0\n", + " - libffi==3.2.1=hd88cf55_4\n", + " - libgcc-ng==9.1.0=hdf63c60_0\n", + " - libstdcxx-ng==9.1.0=hdf63c60_0\n", + " - ncurses==6.2=he6710b0_0\n", + " - openssl==1.1.1d=h7b6447c_4\n", + " - pip==20.0.2=py37_1\n", + " - pycosat==0.6.3=py37h7b6447c_0\n", + " - pycparser==2.19=py37_0\n", + " - pyopenssl==19.1.0=py37_0\n", + " - pysocks==1.7.1=py37_0\n", + " - python==3.7.6=h0371630_2\n", + " - readline==7.0=h7b6447c_5\n", + " - requests==2.22.0=py37_1\n", + " - ruamel_yaml==0.15.87=py37h7b6447c_0\n", + " - setuptools==45.2.0=py37_0\n", + " - six==1.14.0=py37_0\n", + " - sqlite==3.31.1=h7b6447c_0\n", + " - tk==8.6.8=hbc83047_0\n", + " - tqdm==4.42.1=py_0\n", + " - urllib3==1.25.8=py37_0\n", + " - wheel==0.34.2=py37_0\n", + " - xz==5.2.4=h14c3975_4\n", + " - yaml==0.1.7=had09818_2\n", + " - zlib==1.2.11=h7b6447c_3\n", + "\n", + "\n", + "The following NEW packages will be INSTALLED:\n", + "\n", + " _libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main\n", + " asn1crypto pkgs/main/linux-64::asn1crypto-1.3.0-py37_0\n", + " ca-certificates pkgs/main/linux-64::ca-certificates-2020.1.1-0\n", + " certifi pkgs/main/linux-64::certifi-2019.11.28-py37_0\n", + " cffi pkgs/main/linux-64::cffi-1.14.0-py37h2e261b9_0\n", + " chardet pkgs/main/linux-64::chardet-3.0.4-py37_1003\n", + " conda pkgs/main/linux-64::conda-4.8.2-py37_0\n", + " conda-package-han~ pkgs/main/linux-64::conda-package-handling-1.6.0-py37h7b6447c_0\n", + " cryptography pkgs/main/linux-64::cryptography-2.8-py37h1ba5d50_0\n", + " idna pkgs/main/linux-64::idna-2.8-py37_0\n", + " ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.33.1-h53a641e_7\n", + " libedit pkgs/main/linux-64::libedit-3.1.20181209-hc058e9b_0\n", + " libffi pkgs/main/linux-64::libffi-3.2.1-hd88cf55_4\n", + " libgcc-ng pkgs/main/linux-64::libgcc-ng-9.1.0-hdf63c60_0\n", + " libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-9.1.0-hdf63c60_0\n", + " ncurses pkgs/main/linux-64::ncurses-6.2-he6710b0_0\n", + " openssl pkgs/main/linux-64::openssl-1.1.1d-h7b6447c_4\n", + " pip pkgs/main/linux-64::pip-20.0.2-py37_1\n", + " pycosat pkgs/main/linux-64::pycosat-0.6.3-py37h7b6447c_0\n", + " pycparser pkgs/main/linux-64::pycparser-2.19-py37_0\n", + " pyopenssl pkgs/main/linux-64::pyopenssl-19.1.0-py37_0\n", + " pysocks pkgs/main/linux-64::pysocks-1.7.1-py37_0\n", + " python pkgs/main/linux-64::python-3.7.6-h0371630_2\n", + " readline pkgs/main/linux-64::readline-7.0-h7b6447c_5\n", + " requests pkgs/main/linux-64::requests-2.22.0-py37_1\n", + " ruamel_yaml pkgs/main/linux-64::ruamel_yaml-0.15.87-py37h7b6447c_0\n", + " setuptools pkgs/main/linux-64::setuptools-45.2.0-py37_0\n", + " six pkgs/main/linux-64::six-1.14.0-py37_0\n", + " sqlite pkgs/main/linux-64::sqlite-3.31.1-h7b6447c_0\n", + " tk pkgs/main/linux-64::tk-8.6.8-hbc83047_0\n", + " tqdm pkgs/main/noarch::tqdm-4.42.1-py_0\n", + " urllib3 pkgs/main/linux-64::urllib3-1.25.8-py37_0\n", + " wheel pkgs/main/linux-64::wheel-0.34.2-py37_0\n", + " xz pkgs/main/linux-64::xz-5.2.4-h14c3975_4\n", + " yaml pkgs/main/linux-64::yaml-0.1.7-had09818_2\n", + " zlib pkgs/main/linux-64::zlib-1.2.11-h7b6447c_3\n", + "\n", + "\n", + "Preparing transaction: | \b\b/ \b\b- \b\b\\ \b\bdone\n", + "Executing transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n", + "installation finished.\n", + "WARNING:\n", + " You currently have a PYTHONPATH environment variable set. This may cause\n", + " unexpected behavior when running the Python interpreter in Miniconda3.\n", + " For best results, please verify that your PYTHONPATH only points to\n", + " directories of packages that are compatible with the Python interpreter\n", + " in Miniconda3: /usr/local\n", + "Collecting package metadata (current_repodata.json): - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\bdone\n", + "Solving environment: \\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bfailed with initial frozen solve. Retrying with flexible solve.\n", + "Solving environment: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bfailed with repodata from current_repodata.json, will retry with next repodata source.\n", + "Collecting package metadata (repodata.json): - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bdone\n", + "Solving environment: - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n", + "\n", + "## Package Plan ##\n", + "\n", + " environment location: /usr/local\n", + "\n", + " added / updated specs:\n", + " - rdkit\n", + "\n", + "\n", + "The following packages will be downloaded:\n", + "\n", + " package | build\n", + " ---------------------------|-----------------\n", + " blas-1.0 | mkl 6 KB\n", + " bzip2-1.0.8 | h7b6447c_0 78 KB\n", + " cairo-1.14.12 | h8948797_3 906 KB\n", + " certifi-2020.4.5.1 | py37_0 155 KB\n", + " conda-4.8.3 | py37_0 2.8 MB\n", + " fontconfig-2.13.0 | h9420a91_0 227 KB\n", + " freetype-2.9.1 | h8a8886c_1 550 KB\n", + " glib-2.63.1 | h5a9c865_0 2.9 MB\n", + " icu-58.2 | he6710b0_3 10.5 MB\n", + " intel-openmp-2020.1 | 217 780 KB\n", + " jpeg-9b | h024ee3a_2 214 KB\n", + " libboost-1.67.0 | h46d08c1_4 13.0 MB\n", + " libgfortran-ng-7.3.0 | hdf63c60_0 1006 KB\n", + " libpng-1.6.37 | hbc83047_0 278 KB\n", + " libtiff-4.1.0 | h2733197_0 447 KB\n", + " libuuid-1.0.3 | h1bed415_2 15 KB\n", + " libxcb-1.13 | h1bed415_1 421 KB\n", + " libxml2-2.9.9 | hea5a465_1 1.6 MB\n", + " mkl-2020.1 | 217 129.0 MB\n", + " mkl-service-2.3.0 | py37he904b0f_0 218 KB\n", + " mkl_fft-1.0.15 | py37ha843d7b_0 154 KB\n", + " mkl_random-1.1.1 | py37h0573a6f_0 322 KB\n", + " numpy-1.18.1 | py37h4f9e942_0 5 KB\n", + " numpy-base-1.18.1 | py37hde5b4d6_1 4.2 MB\n", + " olefile-0.46 | py37_0 50 KB\n", + " openssl-1.1.1g | h7b6447c_0 2.5 MB\n", + " pandas-1.0.3 | py37h0573a6f_0 8.6 MB\n", + " pcre-8.43 | he6710b0_0 209 KB\n", + " pillow-7.1.2 | py37hb39fc2d_0 603 KB\n", + " pixman-0.38.0 | h7b6447c_0 364 KB\n", + " py-boost-1.67.0 | py37h04863e7_4 278 KB\n", + " python-dateutil-2.8.1 | py_0 215 KB\n", + " pytz-2020.1 | py_0 184 KB\n", + " rdkit-2020.03.2.0 | py37hc20afe1_1 24.8 MB rdkit\n", + " zstd-1.3.7 | h0b5b093_0 401 KB\n", + " ------------------------------------------------------------\n", + " Total: 207.6 MB\n", + "\n", + "The following NEW packages will be INSTALLED:\n", + "\n", + " blas pkgs/main/linux-64::blas-1.0-mkl\n", + " bzip2 pkgs/main/linux-64::bzip2-1.0.8-h7b6447c_0\n", + " cairo pkgs/main/linux-64::cairo-1.14.12-h8948797_3\n", + " fontconfig pkgs/main/linux-64::fontconfig-2.13.0-h9420a91_0\n", + " freetype pkgs/main/linux-64::freetype-2.9.1-h8a8886c_1\n", + " glib pkgs/main/linux-64::glib-2.63.1-h5a9c865_0\n", + " icu pkgs/main/linux-64::icu-58.2-he6710b0_3\n", + " intel-openmp pkgs/main/linux-64::intel-openmp-2020.1-217\n", + " jpeg pkgs/main/linux-64::jpeg-9b-h024ee3a_2\n", + " libboost pkgs/main/linux-64::libboost-1.67.0-h46d08c1_4\n", + " libgfortran-ng pkgs/main/linux-64::libgfortran-ng-7.3.0-hdf63c60_0\n", + " libpng pkgs/main/linux-64::libpng-1.6.37-hbc83047_0\n", + " libtiff pkgs/main/linux-64::libtiff-4.1.0-h2733197_0\n", + " libuuid pkgs/main/linux-64::libuuid-1.0.3-h1bed415_2\n", + " libxcb pkgs/main/linux-64::libxcb-1.13-h1bed415_1\n", + " libxml2 pkgs/main/linux-64::libxml2-2.9.9-hea5a465_1\n", + " mkl pkgs/main/linux-64::mkl-2020.1-217\n", + " mkl-service pkgs/main/linux-64::mkl-service-2.3.0-py37he904b0f_0\n", + " mkl_fft pkgs/main/linux-64::mkl_fft-1.0.15-py37ha843d7b_0\n", + " mkl_random pkgs/main/linux-64::mkl_random-1.1.1-py37h0573a6f_0\n", + " numpy pkgs/main/linux-64::numpy-1.18.1-py37h4f9e942_0\n", + " numpy-base pkgs/main/linux-64::numpy-base-1.18.1-py37hde5b4d6_1\n", + " olefile pkgs/main/linux-64::olefile-0.46-py37_0\n", + " pandas pkgs/main/linux-64::pandas-1.0.3-py37h0573a6f_0\n", + " pcre pkgs/main/linux-64::pcre-8.43-he6710b0_0\n", + " pillow pkgs/main/linux-64::pillow-7.1.2-py37hb39fc2d_0\n", + " pixman pkgs/main/linux-64::pixman-0.38.0-h7b6447c_0\n", + " py-boost pkgs/main/linux-64::py-boost-1.67.0-py37h04863e7_4\n", + " python-dateutil pkgs/main/noarch::python-dateutil-2.8.1-py_0\n", + " pytz pkgs/main/noarch::pytz-2020.1-py_0\n", + " rdkit rdkit/linux-64::rdkit-2020.03.2.0-py37hc20afe1_1\n", + " zstd pkgs/main/linux-64::zstd-1.3.7-h0b5b093_0\n", + "\n", + "The following packages will be UPDATED:\n", + "\n", + " certifi 2019.11.28-py37_0 --> 2020.4.5.1-py37_0\n", + " conda 4.8.2-py37_0 --> 4.8.3-py37_0\n", + " openssl 1.1.1d-h7b6447c_4 --> 1.1.1g-h7b6447c_0\n", + "\n", + "\n", + "\n", + "Downloading and Extracting Packages\n", + "glib-2.63.1 | 2.9 MB | : 100% 1.0/1 [00:00<00:00, 1.31it/s] \n", + "libpng-1.6.37 | 278 KB | : 100% 1.0/1 [00:00<00:00, 14.76it/s]\n", + "numpy-base-1.18.1 | 4.2 MB | : 100% 1.0/1 [00:00<00:00, 4.31it/s]\n", + "conda-4.8.3 | 2.8 MB | : 100% 1.0/1 [00:00<00:00, 6.55it/s]\n", + "libxcb-1.13 | 421 KB | : 100% 1.0/1 [00:00<00:00, 12.07it/s]\n", + "certifi-2020.4.5.1 | 155 KB | : 100% 1.0/1 [00:00<00:00, 17.73it/s]\n", + "blas-1.0 | 6 KB | : 100% 1.0/1 [00:00<00:00, 17.11it/s]\n", + "mkl_random-1.1.1 | 322 KB | : 100% 1.0/1 [00:00<00:00, 9.32it/s]\n", + "libboost-1.67.0 | 13.0 MB | : 100% 1.0/1 [00:01<00:00, 1.99s/it] \n", + "jpeg-9b | 214 KB | : 100% 1.0/1 [00:00<00:00, 17.02it/s]\n", + "cairo-1.14.12 | 906 KB | : 100% 1.0/1 [00:00<00:00, 11.96it/s]\n", + "fontconfig-2.13.0 | 227 KB | : 100% 1.0/1 [00:00<00:00, 13.67it/s]\n", + "intel-openmp-2020.1 | 780 KB | : 100% 1.0/1 [00:00<00:00, 13.54it/s]\n", + "freetype-2.9.1 | 550 KB | : 100% 1.0/1 [00:00<00:00, 11.17it/s]\n", + "pandas-1.0.3 | 8.6 MB | : 100% 1.0/1 [00:00<00:00, 2.07it/s]\n", + "zstd-1.3.7 | 401 KB | : 100% 1.0/1 [00:00<00:00, 14.86it/s]\n", + "pixman-0.38.0 | 364 KB | : 100% 1.0/1 [00:00<00:00, 15.79it/s]\n", + "python-dateutil-2.8. | 215 KB | : 100% 1.0/1 [00:00<00:00, 17.40it/s]\n", + "numpy-1.18.1 | 5 KB | : 100% 1.0/1 [00:00<00:00, 18.37it/s]\n", + "olefile-0.46 | 50 KB | : 100% 1.0/1 [00:00<00:00, 18.77it/s]\n", + "libgfortran-ng-7.3.0 | 1006 KB | : 100% 1.0/1 [00:00<00:00, 9.63it/s]\n", + "bzip2-1.0.8 | 78 KB | : 100% 1.0/1 [00:00<00:00, 18.10it/s]\n", + "mkl_fft-1.0.15 | 154 KB | : 100% 1.0/1 [00:00<00:00, 18.93it/s]\n", + "pillow-7.1.2 | 603 KB | : 100% 1.0/1 [00:00<00:00, 11.59it/s]\n", + "py-boost-1.67.0 | 278 KB | : 100% 1.0/1 [00:00<00:00, 12.59it/s]\n", + "mkl-2020.1 | 129.0 MB | : 100% 1.0/1 [00:04<00:00, 4.90s/it] \n", + "openssl-1.1.1g | 2.5 MB | : 100% 1.0/1 [00:00<00:00, 6.42it/s]\n", + "mkl-service-2.3.0 | 218 KB | : 100% 1.0/1 [00:00<00:00, 16.24it/s]\n", + "icu-58.2 | 10.5 MB | : 100% 1.0/1 [00:00<00:00, 2.07it/s] \n", + "pytz-2020.1 | 184 KB | : 100% 1.0/1 [00:00<00:00, 10.35it/s]\n", + "libtiff-4.1.0 | 447 KB | : 100% 1.0/1 [00:00<00:00, 13.77it/s]\n", + "pcre-8.43 | 209 KB | : 100% 1.0/1 [00:00<00:00, 15.44it/s]\n", + "libuuid-1.0.3 | 15 KB | : 100% 1.0/1 [00:00<00:00, 15.29it/s]\n", + "rdkit-2020.03.2.0 | 24.8 MB | : 100% 1.0/1 [00:05<00:00, 94.04s/it] \n", + "libxml2-2.9.9 | 1.6 MB | : 100% 1.0/1 [00:00<00:00, 8.60it/s]\n", + "Preparing transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\bdone\n", + "Verifying transaction: \\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n", + "Executing transaction: | \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ 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"base_uri": "https://localhost:8080/", + "height": 204 + } + }, + "source": [ + "! wget https://raw.githubusercontent.com/dataprofessor/data/master/acetylcholinesterase_03_bioactivity_data_curated.csv" + ], + "execution_count": 2, + "outputs": [ + { + "output_type": "stream", + "text": [ + "--2020-06-09 15:45:12-- https://raw.githubusercontent.com/dataprofessor/data/master/acetylcholinesterase_03_bioactivity_data_curated.csv\n", + "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 151.101.0.133, 151.101.64.133, 151.101.128.133, ...\n", + "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|151.101.0.133|:443... connected.\n", + "HTTP request sent, awaiting response... 200 OK\n", + "Length: 385924 (377K) [text/plain]\n", + "Saving to: ‘acetylcholinesterase_03_bioactivity_data_curated.csv’\n", + "\n", + "\r acetylcho 0%[ ] 0 --.-KB/s \racetylcholinesteras 100%[===================>] 376.88K --.-KB/s in 0.03s \n", + "\n", + "2020-06-09 15:45:13 (10.7 MB/s) - ‘acetylcholinesterase_03_bioactivity_data_curated.csv’ saved [385924/385924]\n", + "\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "Fpu5C7HlwV9s", + "colab_type": "code", + "colab": {} + }, + "source": [ + "import pandas as pd" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "GCcE8J5XwjtB", + "colab_type": "code", + "outputId": "40a10f00-3d5f-4835-fdf8-2cb5acd8683c", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df = pd.read_csv('acetylcholinesterase_03_bioactivity_data_curated.csv')\n", + "df" + ], + "execution_count": 4, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idcanonical_smilesstandard_valueclass
0CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1750.0active
1CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1100.0active
2CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc150000.0inactive
3CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F300.0active
4CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C800.0active
...............
4690CHEMBL4293155CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...2440.0intermediate
4691CHEMBL4282558CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...2540.0intermediate
4692CHEMBL4281727CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...3810.0intermediate
4693CHEMBL4292349CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...3460.0intermediate
4694CHEMBL4278260CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...2780.0intermediate
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4695 rows × 4 columns

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" + ], + "text/plain": [ + " molecule_chembl_id ... class\n", + "0 CHEMBL133897 ... active\n", + "1 CHEMBL336398 ... active\n", + "2 CHEMBL131588 ... inactive\n", + "3 CHEMBL130628 ... active\n", + "4 CHEMBL130478 ... active\n", + "... ... ... ...\n", + "4690 CHEMBL4293155 ... intermediate\n", + "4691 CHEMBL4282558 ... intermediate\n", + "4692 CHEMBL4281727 ... intermediate\n", + "4693 CHEMBL4292349 ... intermediate\n", + "4694 CHEMBL4278260 ... intermediate\n", + "\n", + "[4695 rows x 4 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 4 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "7AMm19NW0bJR", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df_no_smiles = df.drop(columns='canonical_smiles')" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "aymiQsfdr5sY", + "colab_type": "code", + "colab": {} + }, + "source": [ + "smiles = []\n", + "\n", + "for i in df.canonical_smiles.tolist():\n", + " cpd = str(i).split('.')\n", + " cpd_longest = max(cpd, key = len)\n", + " smiles.append(cpd_longest)\n", + "\n", + "smiles = pd.Series(smiles, name = 'canonical_smiles')" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "l7a8qW_U85ZK", + "colab_type": "code", + "outputId": "9e073a51-20d4-489c-b1f7-6a44d140c22b", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df_clean_smiles = pd.concat([df_no_smiles,smiles], axis=1)\n", + "df_clean_smiles" + ], + "execution_count": 7, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idstandard_valueclasscanonical_smiles
0CHEMBL133897750.0activeCCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1
1CHEMBL336398100.0activeO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1
2CHEMBL13158850000.0inactiveCN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
3CHEMBL130628300.0activeO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
4CHEMBL130478800.0activeCSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C
...............
4690CHEMBL42931552440.0intermediateCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...
4691CHEMBL42825582540.0intermediateCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...
4692CHEMBL42817273810.0intermediateCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...
4693CHEMBL42923493460.0intermediateCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...
4694CHEMBL42782602780.0intermediateCC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...
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4695 rows × 4 columns

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" + ], + "text/plain": [ + " molecule_chembl_id ... canonical_smiles\n", + "0 CHEMBL133897 ... CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1\n", + "1 CHEMBL336398 ... O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1\n", + "2 CHEMBL131588 ... CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1\n", + "3 CHEMBL130628 ... O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F\n", + "4 CHEMBL130478 ... CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C\n", + "... ... ... ...\n", + "4690 CHEMBL4293155 ... CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...\n", + "4691 CHEMBL4282558 ... CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...\n", + "4692 CHEMBL4281727 ... CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...\n", + "4693 CHEMBL4292349 ... CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...\n", + "4694 CHEMBL4278260 ... CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...\n", + "\n", + "[4695 rows x 4 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 7 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "YzN_S4Quro5S", + "colab_type": "text" + }, + "source": [ + "## **Calculate Lipinski descriptors**\n", + "Christopher Lipinski, a scientist at Pfizer, came up with a set of rule-of-thumb for evaluating the **druglikeness** of compounds. Such druglikeness is based on the Absorption, Distribution, Metabolism and Excretion (ADME) that is also known as the pharmacokinetic profile. Lipinski analyzed all orally active FDA-approved drugs in the formulation of what is to be known as the **Rule-of-Five** or **Lipinski's Rule**.\n", + "\n", + "The Lipinski's Rule stated the following:\n", + "* Molecular weight < 500 Dalton\n", + "* Octanol-water partition coefficient (LogP) < 5\n", + "* Hydrogen bond donors < 5\n", + "* Hydrogen bond acceptors < 10 " + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "9qn_eQcnxY7C", + "colab_type": "text" + }, + "source": [ + "### **Import libraries**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "CgBjIdT-rnRU", + "colab_type": "code", + "colab": {} + }, + "source": [ + "import numpy as np\n", + "from rdkit import Chem\n", + "from rdkit.Chem import Descriptors, Lipinski" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "JsgTV-ByxdMa", + "colab_type": "text" + }, + "source": [ + "### **Calculate descriptors**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "bCXEY7a9ugO_", + "colab_type": "code", + "colab": {} + }, + "source": [ + "# Inspired by: https://codeocean.com/explore/capsules?query=tag:data-curation\n", + "\n", + "def lipinski(smiles, verbose=False):\n", + "\n", + " moldata= []\n", + " for elem in smiles:\n", + " mol=Chem.MolFromSmiles(elem) \n", + " moldata.append(mol)\n", + " \n", + " baseData= np.arange(1,1)\n", + " i=0 \n", + " for mol in moldata: \n", + " \n", + " desc_MolWt = Descriptors.MolWt(mol)\n", + " desc_MolLogP = Descriptors.MolLogP(mol)\n", + " desc_NumHDonors = Lipinski.NumHDonors(mol)\n", + " desc_NumHAcceptors = Lipinski.NumHAcceptors(mol)\n", + " \n", + " row = np.array([desc_MolWt,\n", + " desc_MolLogP,\n", + " desc_NumHDonors,\n", + " desc_NumHAcceptors]) \n", + " \n", + " if(i==0):\n", + " baseData=row\n", + " else:\n", + " baseData=np.vstack([baseData, row])\n", + " i=i+1 \n", + " \n", + " columnNames=[\"MW\",\"LogP\",\"NumHDonors\",\"NumHAcceptors\"] \n", + " descriptors = pd.DataFrame(data=baseData,columns=columnNames)\n", + " \n", + " return descriptors" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "ThFIFw8IukMY", + "colab_type": "code", + "outputId": "574c050c-44f1-43be-bf6c-bf973d8d0675", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df_lipinski = lipinski(df_clean_smiles.canonical_smiles)\n", + "df_lipinski" + ], + "execution_count": 10, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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MWLogPNumHDonorsNumHAcceptors
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4695 rows × 4 columns

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" + ], + "text/plain": [ + " MW LogP NumHDonors NumHAcceptors\n", + "0 312.325 2.80320 0.0 6.0\n", + "1 376.913 4.55460 0.0 5.0\n", + "2 426.851 5.35740 0.0 5.0\n", + "3 404.845 4.70690 0.0 5.0\n", + "4 346.334 3.09530 0.0 6.0\n", + "... ... ... ... ...\n", + "4690 511.150 7.07230 2.0 3.0\n", + "4691 511.150 7.07230 2.0 3.0\n", + "4692 555.601 7.18140 2.0 3.0\n", + "4693 521.702 6.32710 2.0 5.0\n", + "4694 501.715 6.29058 2.0 4.0\n", + "\n", + "[4695 rows x 4 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 10 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "gUMlPfFrxicj", + "colab_type": "text" + }, + "source": [ + "### **Combine DataFrames**\n", + "\n", + "Let's take a look at the 2 DataFrames that will be combined." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "DaezyM5vwp9n", + "colab_type": "code", + "outputId": "14dfe606-85e1-43ca-aaec-feb5b59f5404", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df_lipinski" + ], + "execution_count": 11, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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MWLogPNumHDonorsNumHAcceptors
0312.3252.803200.06.0
1376.9134.554600.05.0
2426.8515.357400.05.0
3404.8454.706900.05.0
4346.3343.095300.06.0
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4695 rows × 4 columns

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" + ], + "text/plain": [ + " MW LogP NumHDonors NumHAcceptors\n", + "0 312.325 2.80320 0.0 6.0\n", + "1 376.913 4.55460 0.0 5.0\n", + "2 426.851 5.35740 0.0 5.0\n", + "3 404.845 4.70690 0.0 5.0\n", + "4 346.334 3.09530 0.0 6.0\n", + "... ... ... ... ...\n", + "4690 511.150 7.07230 2.0 3.0\n", + "4691 511.150 7.07230 2.0 3.0\n", + "4692 555.601 7.18140 2.0 3.0\n", + "4693 521.702 6.32710 2.0 5.0\n", + "4694 501.715 6.29058 2.0 4.0\n", + "\n", + "[4695 rows x 4 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 11 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "9-ChzM8_wuq_", + "colab_type": "code", + "outputId": "64a6a0c0-e29a-4cdd-c9ea-9b102b63cfe2", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df" + ], + "execution_count": 12, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idcanonical_smilesstandard_valueclass
0CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1750.0active
1CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1100.0active
2CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc150000.0inactive
3CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F300.0active
4CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C800.0active
...............
4690CHEMBL4293155CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...2440.0intermediate
4691CHEMBL4282558CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...2540.0intermediate
4692CHEMBL4281727CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...3810.0intermediate
4693CHEMBL4292349CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...3460.0intermediate
4694CHEMBL4278260CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...2780.0intermediate
\n", + "

4695 rows × 4 columns

\n", + "
" + ], + "text/plain": [ + " molecule_chembl_id ... class\n", + "0 CHEMBL133897 ... active\n", + "1 CHEMBL336398 ... active\n", + "2 CHEMBL131588 ... inactive\n", + "3 CHEMBL130628 ... active\n", + "4 CHEMBL130478 ... active\n", + "... ... ... ...\n", + "4690 CHEMBL4293155 ... intermediate\n", + "4691 CHEMBL4282558 ... intermediate\n", + "4692 CHEMBL4281727 ... intermediate\n", + "4693 CHEMBL4292349 ... intermediate\n", + "4694 CHEMBL4278260 ... intermediate\n", + "\n", + "[4695 rows x 4 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 12 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "eET6iZ1Aw3oe", + "colab_type": "text" + }, + "source": [ + "Now, let's combine the 2 DataFrame" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "L9nUZC0Ww3gp", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df_combined = pd.concat([df,df_lipinski], axis=1)" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "FRBfBP3QxFJp", + "colab_type": "code", + "outputId": "33528544-8108-4303-a9f2-977c0f6aef91", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df_combined" + ], + "execution_count": 14, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idcanonical_smilesstandard_valueclassMWLogPNumHDonorsNumHAcceptors
0CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1750.0active312.3252.803200.06.0
1CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1100.0active376.9134.554600.05.0
2CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc150000.0inactive426.8515.357400.05.0
3CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F300.0active404.8454.706900.05.0
4CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C800.0active346.3343.095300.06.0
...........................
4690CHEMBL4293155CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...2440.0intermediate511.1507.072302.03.0
4691CHEMBL4282558CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...2540.0intermediate511.1507.072302.03.0
4692CHEMBL4281727CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...3810.0intermediate555.6017.181402.03.0
4693CHEMBL4292349CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...3460.0intermediate521.7026.327102.05.0
4694CHEMBL4278260CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...2780.0intermediate501.7156.290582.04.0
\n", + "

4695 rows × 8 columns

\n", + "
" + ], + "text/plain": [ + " molecule_chembl_id ... NumHAcceptors\n", + "0 CHEMBL133897 ... 6.0\n", + "1 CHEMBL336398 ... 5.0\n", + "2 CHEMBL131588 ... 5.0\n", + "3 CHEMBL130628 ... 5.0\n", + "4 CHEMBL130478 ... 6.0\n", + "... ... ... ...\n", + "4690 CHEMBL4293155 ... 3.0\n", + "4691 CHEMBL4282558 ... 3.0\n", + "4692 CHEMBL4281727 ... 3.0\n", + "4693 CHEMBL4292349 ... 5.0\n", + "4694 CHEMBL4278260 ... 4.0\n", + "\n", + "[4695 rows x 8 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 14 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "e0MLOedB6j96", + "colab_type": "text" + }, + "source": [ + "### **Convert IC50 to pIC50**\n", + "To allow **IC50** data to be more uniformly distributed, we will convert **IC50** to the negative logarithmic scale which is essentially **-log10(IC50)**.\n", + "\n", + "This custom function pIC50() will accept a DataFrame as input and will:\n", + "* Take the IC50 values from the ``standard_value`` column and converts it from nM to M by multiplying the value by 10$^{-9}$\n", + "* Take the molar value and apply -log10\n", + "* Delete the ``standard_value`` column and create a new ``pIC50`` column" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "UXMuFQoQ4pZF", + "colab_type": "code", + "colab": {} + }, + "source": [ + "# https://github.com/chaninlab/estrogen-receptor-alpha-qsar/blob/master/02_ER_alpha_RO5.ipynb\n", + "\n", + "import numpy as np\n", + "\n", + "def pIC50(input):\n", + " pIC50 = []\n", + "\n", + " for i in input['standard_value_norm']:\n", + " molar = i*(10**-9) # Converts nM to M\n", + " pIC50.append(-np.log10(molar))\n", + "\n", + " input['pIC50'] = pIC50\n", + " x = input.drop('standard_value_norm', 1)\n", + " \n", + " return x" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "WU5Fh1h2OaJJ", + "colab_type": "text" + }, + "source": [ + "Point to note: Values greater than 100,000,000 will be fixed at 100,000,000 otherwise the negative logarithmic value will become negative." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "QuUTFUpcR1wU", + "colab_type": "code", + "outputId": "3e3fe22d-8587-42e3-c92e-396d37877589", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 170 + } + }, + "source": [ + "df_combined.standard_value.describe()" + ], + "execution_count": 16, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": [ + "count 4.695000e+03\n", + "mean 3.210931e+12\n", + "std 1.189580e+14\n", + "min 6.000000e-03\n", + "25% 1.250000e+02\n", + "50% 2.246000e+03\n", + "75% 1.753000e+04\n", + "max 5.888437e+15\n", + "Name: standard_value, dtype: float64" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 16 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "QyiJ0to5N6Z_", + "colab_type": "code", + "outputId": "58b38ec2-8f7d-4f44-cc35-1ef394f57854", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 34 + } + }, + "source": [ + "-np.log10( (10**-9)* 100000000 )" + ], + "execution_count": 17, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": [ + "1.0" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 17 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "9S1aJkOYOP6K", + "colab_type": "code", + "outputId": "0d9c6937-7c36-4844-f84b-9a95a22802dc", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 34 + } + }, + "source": [ + "-np.log10( (10**-9)* 10000000000 )" + ], + "execution_count": 18, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": [ + "-1.0" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 18 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "iktHDDwtPDwl", + "colab_type": "code", + "colab": {} + }, + "source": [ + "def norm_value(input):\n", + " norm = []\n", + "\n", + " for i in input['standard_value']:\n", + " if i > 100000000:\n", + " i = 100000000\n", + " norm.append(i)\n", + "\n", + " input['standard_value_norm'] = norm\n", + " x = input.drop('standard_value', 1)\n", + " \n", + " return x" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "EkrTs7RfPsrH", + "colab_type": "text" + }, + "source": [ + "We will first apply the norm_value() function so that the values in the standard_value column is normalized." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "EX2Mj2-ZP1Rj", + "colab_type": "code", + "outputId": "8e07791e-d693-4d1b-9f82-f396d34c6338", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df_norm = norm_value(df_combined)\n", + "df_norm" + ], + "execution_count": 20, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idcanonical_smilesclassMWLogPNumHDonorsNumHAcceptorsstandard_value_norm
0CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1active312.3252.803200.06.0750.0
1CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1active376.9134.554600.05.0100.0
2CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1inactive426.8515.357400.05.050000.0
3CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)Factive404.8454.706900.05.0300.0
4CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)Cactive346.3343.095300.06.0800.0
...........................
4690CHEMBL4293155CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...intermediate511.1507.072302.03.02440.0
4691CHEMBL4282558CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...intermediate511.1507.072302.03.02540.0
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4694CHEMBL4278260CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...intermediate501.7156.290582.04.02780.0
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4695 rows × 8 columns

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" + ], + "text/plain": [ + " molecule_chembl_id ... standard_value_norm\n", + "0 CHEMBL133897 ... 750.0\n", + "1 CHEMBL336398 ... 100.0\n", + "2 CHEMBL131588 ... 50000.0\n", + "3 CHEMBL130628 ... 300.0\n", + "4 CHEMBL130478 ... 800.0\n", + "... ... ... ...\n", + "4690 CHEMBL4293155 ... 2440.0\n", + "4691 CHEMBL4282558 ... 2540.0\n", + "4692 CHEMBL4281727 ... 3810.0\n", + "4693 CHEMBL4292349 ... 3460.0\n", + "4694 CHEMBL4278260 ... 2780.0\n", + "\n", + "[4695 rows x 8 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 20 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "hb1eKrIjRiH9", + "colab_type": "code", + "outputId": "8435d28b-9774-4567-8134-51bfc3fc8271", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 170 + } + }, + "source": [ + "df_norm.standard_value_norm.describe()" + ], + "execution_count": 21, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": [ + "count 4.695000e+03\n", + "mean 3.276494e+05\n", + "std 4.718369e+06\n", + "min 6.000000e-03\n", + "25% 1.250000e+02\n", + "50% 2.246000e+03\n", + "75% 1.753000e+04\n", + "max 1.000000e+08\n", + "Name: standard_value_norm, dtype: float64" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 21 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "UDKZzmK57YnS", + "colab_type": "code", + "outputId": "89ec9de3-c71e-44fb-86a5-3b4172cf9e63", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df_final = pIC50(df_norm)\n", + "df_final" + ], + "execution_count": 22, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idcanonical_smilesclassMWLogPNumHDonorsNumHAcceptorspIC50
0CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1active312.3252.803200.06.06.124939
1CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1active376.9134.554600.05.07.000000
2CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1inactive426.8515.357400.05.04.301030
3CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)Factive404.8454.706900.05.06.522879
4CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)Cactive346.3343.095300.06.06.096910
...........................
4690CHEMBL4293155CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...intermediate511.1507.072302.03.05.612610
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4692CHEMBL4281727CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...intermediate555.6017.181402.03.05.419075
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4694CHEMBL4278260CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...intermediate501.7156.290582.04.05.555955
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4695 rows × 8 columns

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" + ], + "text/plain": [ + " molecule_chembl_id ... pIC50\n", + "0 CHEMBL133897 ... 6.124939\n", + "1 CHEMBL336398 ... 7.000000\n", + "2 CHEMBL131588 ... 4.301030\n", + "3 CHEMBL130628 ... 6.522879\n", + "4 CHEMBL130478 ... 6.096910\n", + "... ... ... ...\n", + "4690 CHEMBL4293155 ... 5.612610\n", + "4691 CHEMBL4282558 ... 5.595166\n", + "4692 CHEMBL4281727 ... 5.419075\n", + "4693 CHEMBL4292349 ... 5.460924\n", + "4694 CHEMBL4278260 ... 5.555955\n", + "\n", + "[4695 rows x 8 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 22 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "BoqY53udSTYC", + "colab_type": "code", + "outputId": "13f3b5ff-acf5-4136-b8a3-f494066d4824", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 170 + } + }, + "source": [ + "df_final.pIC50.describe()" + ], + "execution_count": 23, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": [ + "count 4695.000000\n", + "mean 5.820864\n", + "std 1.552813\n", + "min 1.000000\n", + "25% 4.756219\n", + "50% 5.648590\n", + "75% 6.903090\n", + "max 11.221849\n", + "Name: pIC50, dtype: float64" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 23 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "TTB-xkOcgwRX", + "colab_type": "text" + }, + "source": [ + "Let's write this to CSV file." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "sbZfHUSOgykw", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df_final.to_csv('acetylcholinesterase_04_bioactivity_data_3class_pIC50.csv')" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "05vHBWvqaQtb", + "colab_type": "text" + }, + "source": [ + "### **Removing the 'intermediate' bioactivity class**\n", + "Here, we will be removing the ``intermediate`` class from our data set." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "HmrndhDW3c7Z", + "colab_type": "code", + "outputId": "dbc2255b-ed9c-460c-c12c-1795a735c9e7", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df_2class = df_final[df_final['class'] != 'intermediate']\n", + "df_2class" + ], + "execution_count": 25, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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molecule_chembl_idcanonical_smilesclassMWLogPNumHDonorsNumHAcceptorspIC50
0CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1active312.3252.80320.06.06.124939
1CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1active376.9134.55460.05.07.000000
2CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1inactive426.8515.35740.05.04.301030
3CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)Factive404.8454.70690.05.06.522879
4CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)Cactive346.3343.09530.06.06.096910
...........................
4675CHEMBL4284261CCN(C)Cc1cc(N)ccc1O.Cl.Clinactive180.2511.42612.03.03.015428
4676CHEMBL4276921CN(C)Cc1cc(N)ccc1O.Cl.Clinactive166.2241.03602.03.02.813467
4677CHEMBL4292574CNCc1cc(N)ccc1O.Cl.Clinactive152.1970.69383.03.03.476904
4685CHEMBL4292766CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3F)CC2...active494.6956.55802.03.06.124939
4687CHEMBL4284475CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)cc3)C...active494.6956.55802.03.06.008774
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3549 rows × 8 columns

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" + ], + "text/plain": [ + " molecule_chembl_id ... pIC50\n", + "0 CHEMBL133897 ... 6.124939\n", + "1 CHEMBL336398 ... 7.000000\n", + "2 CHEMBL131588 ... 4.301030\n", + "3 CHEMBL130628 ... 6.522879\n", + "4 CHEMBL130478 ... 6.096910\n", + "... ... ... ...\n", + "4675 CHEMBL4284261 ... 3.015428\n", + "4676 CHEMBL4276921 ... 2.813467\n", + "4677 CHEMBL4292574 ... 3.476904\n", + "4685 CHEMBL4292766 ... 6.124939\n", + "4687 CHEMBL4284475 ... 6.008774\n", + "\n", + "[3549 rows x 8 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 25 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "GJGRNXXigd1o", + "colab_type": "text" + }, + "source": [ + "Let's write this to CSV file." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "XIiYdeL5ghCo", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df_2class.to_csv('acetylcholinesterase_05_bioactivity_data_2class_pIC50.csv')" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "p9vA4-hQQ8sA", + "colab_type": "text" + }, + "source": [ + "---" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "x0vqbQWfxsZu", + "colab_type": "text" + }, + "source": [ + "## **Exploratory Data Analysis (Chemical Space Analysis) via Lipinski descriptors**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "18heJagiyHoF", + "colab_type": "text" + }, + "source": [ + "### **Import library**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "0Egq_rNsxtIj", + "colab_type": "code", + "outputId": "33657ad8-3fcc-41cd-83ab-6f4f8c0a9e84", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 51 + } + }, + "source": [ + "import seaborn as sns\n", + "sns.set(style='ticks')\n", + "import matplotlib.pyplot as plt" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "stream", + "text": [ + "/usr/local/lib/python3.6/dist-packages/statsmodels/tools/_testing.py:19: FutureWarning: pandas.util.testing is deprecated. Use the functions in the public API at pandas.testing instead.\n", + " import pandas.util.testing as tm\n" + ], + "name": "stderr" + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "NiarmFbOdG3H", + "colab_type": "text" + }, + "source": [ + "### **Frequency plot of the 2 bioactivity classes**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "w2Ia0iycdMO2", + "colab_type": "code", + "outputId": "fa37bcfd-af06-4e4b-c754-b6fb2b1b4f97", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 367 + } + }, + "source": [ + "plt.figure(figsize=(5.5, 5.5))\n", + "\n", + "sns.countplot(x='class', data=df_2class, edgecolor='black')\n", + "\n", + "plt.xlabel('Bioactivity class', fontsize=14, fontweight='bold')\n", + "plt.ylabel('Frequency', fontsize=14, fontweight='bold')\n", + "\n", + "plt.savefig('plot_bioactivity_class.pdf')" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "display_data", + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "tags": [] + } + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "wB68NKVG0j68", + "colab_type": "text" + }, + "source": [ + "### **Scatter plot of MW versus LogP**\n", + "\n", + "It can be seen that the 2 bioactivity classes are spanning similar chemical spaces as evident by the scatter plot of MW vs LogP." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "F79BNwjF0nub", + "colab_type": "code", + "outputId": "a80f9843-848a-4eb0-ff78-e9473d5d2d4b", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 367 + } + }, + "source": [ + "plt.figure(figsize=(5.5, 5.5))\n", + "\n", + "sns.scatterplot(x='MW', y='LogP', data=df_2class, hue='class', size='pIC50', edgecolor='black', alpha=0.7)\n", + "\n", + "plt.xlabel('MW', fontsize=14, fontweight='bold')\n", + "plt.ylabel('LogP', fontsize=14, fontweight='bold')\n", + "plt.legend(bbox_to_anchor=(1.05, 1), loc=2, borderaxespad=0)\n", + "plt.savefig('plot_MW_vs_LogP.pdf')" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "display_data", + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "tags": [] + } + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "oLAfyRwHyJfX", + "colab_type": "text" + }, + "source": [ + "### **Box plots**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "1n1uIAivyOkY", + "colab_type": "text" + }, + "source": [ + "#### **pIC50 value**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "EpPviw0hxue6", + "colab_type": "code", + "outputId": "a6386fee-ae04-4bf0-93cb-c95bcf801432", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 367 + } + }, + "source": [ + "plt.figure(figsize=(5.5, 5.5))\n", + "\n", + "sns.boxplot(x = 'class', y = 'pIC50', data = df_2class)\n", + "\n", + "plt.xlabel('Bioactivity class', fontsize=14, fontweight='bold')\n", + "plt.ylabel('pIC50 value', fontsize=14, fontweight='bold')\n", + "\n", + "plt.savefig('plot_ic50.pdf')" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "display_data", + "data": { + "image/png": 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\n", 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" + ] + }, + "metadata": { + "tags": [] + } + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "PsOqKyysCZCv", + "colab_type": "text" + }, + "source": [ + "**Statistical analysis | Mann-Whitney U Test**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "LPdV1vDnWBsh", + "colab_type": "code", + "colab": {} + }, + "source": [ + "def mannwhitney(descriptor, verbose=False):\n", + " # https://machinelearningmastery.com/nonparametric-statistical-significance-tests-in-python/\n", + " from numpy.random import seed\n", + " from numpy.random import randn\n", + " from scipy.stats import mannwhitneyu\n", + "\n", + "# seed the random number generator\n", + " seed(1)\n", + "\n", + "# actives and inactives\n", + " selection = [descriptor, 'class']\n", + " df = df_2class[selection]\n", + " active = df[df['class'] == 'active']\n", + " active = active[descriptor]\n", + "\n", + " selection = [descriptor, 'class']\n", + " df = df_2class[selection]\n", + " inactive = df[df['class'] == 'inactive']\n", + " inactive = inactive[descriptor]\n", + "\n", + "# compare samples\n", + " stat, p = mannwhitneyu(active, inactive)\n", + " #print('Statistics=%.3f, p=%.3f' % (stat, p))\n", + "\n", + "# interpret\n", + " alpha = 0.05\n", + " if p > alpha:\n", + " interpretation = 'Same distribution (fail to reject H0)'\n", + " else:\n", + " interpretation = 'Different distribution (reject H0)'\n", + " \n", + " results = pd.DataFrame({'Descriptor':descriptor,\n", + " 'Statistics':stat,\n", + " 'p':p,\n", + " 'alpha':alpha,\n", + " 'Interpretation':interpretation}, index=[0])\n", + " filename = 'mannwhitneyu_' + descriptor + '.csv'\n", + " results.to_csv(filename)\n", + "\n", + " return results" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "HZmUgOmdYVm5", + "colab_type": "code", + "outputId": "3a9ba656-596c-434a-e52f-5696325cd4e7", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 80 + } + }, + "source": [ + "mannwhitney('pIC50')" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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DescriptorStatisticspalphaInterpretation
0pIC500.00.00.05Different distribution (reject H0)
\n", + "
" + ], + "text/plain": [ + " Descriptor Statistics p alpha Interpretation\n", + "0 pIC50 0.0 0.0 0.05 Different distribution (reject H0)" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 32 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "o2UlCwPmyTBq", + "colab_type": "text" + }, + "source": [ + "#### **MW**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "ZNlEEsDEx3m6", + "colab_type": "code", + "outputId": "819f291c-d893-4ff6-f4ca-28b46351e999", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 370 + } + }, + "source": [ + "plt.figure(figsize=(5.5, 5.5))\n", + "\n", + "sns.boxplot(x = 'class', y = 'MW', data = df_2class)\n", + "\n", + "plt.xlabel('Bioactivity class', fontsize=14, fontweight='bold')\n", + "plt.ylabel('MW', fontsize=14, fontweight='bold')\n", + "\n", + "plt.savefig('plot_MW.pdf')" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "display_data", + "data": { + "image/png": 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\n", 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DescriptorStatisticspalphaInterpretation
0MW1058779.02.072256e-570.05Different distribution (reject H0)
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" + ], + "text/plain": [ + " Descriptor Statistics ... alpha Interpretation\n", + "0 MW 1058779.0 ... 0.05 Different distribution (reject H0)\n", + "\n", + "[1 rows x 5 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 34 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "z5hyBhGqyc6J", + "colab_type": "text" + }, + "source": [ + "#### **LogP**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "liEtkpI4yX9t", + "colab_type": "code", + "outputId": "63ed7b14-b112-44d5-8f0d-8fe017ec0d43", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 367 + } + }, + "source": [ + "plt.figure(figsize=(5.5, 5.5))\n", + "\n", + "sns.boxplot(x = 'class', y = 'LogP', data = df_2class)\n", + "\n", + "plt.xlabel('Bioactivity class', fontsize=14, fontweight='bold')\n", + "plt.ylabel('LogP', fontsize=14, fontweight='bold')\n", + "\n", + "plt.savefig('plot_LogP.pdf')" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "display_data", + "data": { + "image/png": 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\n", 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DescriptorStatisticspalphaInterpretation
0LogP1041900.02.318667e-610.05Different distribution (reject H0)
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" + ], + "text/plain": [ + " Descriptor Statistics ... alpha Interpretation\n", + "0 LogP 1041900.0 ... 0.05 Different distribution (reject H0)\n", + "\n", + "[1 rows x 5 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 36 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "4db7LZLRym2k", + "colab_type": "text" + }, + "source": [ + "#### **NumHDonors**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "iru1JPM1yg5A", + "colab_type": "code", + "outputId": "838b8622-b34a-4f93-bec1-9df19fc9f571", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 367 + } + }, + "source": [ + "plt.figure(figsize=(5.5, 5.5))\n", + "\n", + "sns.boxplot(x = 'class', y = 'NumHDonors', data = df_2class)\n", + "\n", + "plt.xlabel('Bioactivity class', fontsize=14, fontweight='bold')\n", + "plt.ylabel('NumHDonors', fontsize=14, fontweight='bold')\n", + "\n", + "plt.savefig('plot_NumHDonors.pdf')" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "display_data", + "data": { + "image/png": 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kIursWnXDi7e3N+Li4ixVCxF1EMuXL8cPP/yAp59+GrGxsXKX0+6ZHNRXr17Frl27DNOcDhw4EL/61a/wyCOPWKw4Imqfmh40cvLkSZkr6RhMuurj22+/xUsvvYTNmzfj6NGjOHr0KDZv3oyXXnqJz0UjIiPLly83Wv7jH/8oUyUdR4s96pycHHz00UfQ6XT3bauvr8dHH32EQYMGQaPRWKTAjio1NRVHjhyxers3b94E0PjEHjk899xzCAgIkKVtso6m3nQT9qrbrsUe9VdffQWdToe+ffsiISEBJ0+exIkTJ/DZZ5+hT58+0Ol0nFmvHSkvL0d5ebncZRBRK7TYo87IyIBCocDatWvh6+trWP/CCy/A1dUVs2bNQkZGhkWL7IgCAgJk6VkuWrQIALBy5Uqrt01ED6fFHnVJSQlcXFyMQrrJiBEj4OLigtLSUosUR0Ttz8iRI42Wn376aZkq6ThaDOrbt2/D3d292e3u7u64ffu2WYsiovbr97//vdEyL89ruxaHPvR6PXJzc/H6668/cHtubi4aGhrMXhgRtV8jR440XEdNbWfSddTV1dU4ffr0A7fx4bZEdK97e9XUNi0Gdd++fa1RBxERNaPFoE5NTbVGHURE1AyT56MmIiJ5tNijbrrutiW8LpeIyDJaDOrdu3ebdLKQQU1EZBkmXfUhSZKl6yAioma0GNQXL140Wh40aBCGDx+OpKQkixVFREQ/48lEIiLBMaiJiATX4tDHtWvX7ltXV1eH4uJio7Fr3hhDRGQZLQZ1QECA0VUfCoUCFy5cMJqiU6FQIDs72zIVEhF1crzqg4hIcC0G9fz5861RBxERNYNBTUQkOJOGPu5WV1eHsrKy+4ZDeDKRiMgyTA7qvLw8xMbGIjMz875tPJlIRGQ5Jgd1bGwsH2JLRCQDk4P6woUL6NKlC9566y14enryqS5E1Kzg4GA0NDRAqVRiz549cpfT7pkc1N7e3qiurkZUVJQl60FCQgLi4+Oxb98+DBw40KJtEZFlND1Hlc9TNQ+TbyFftmwZbt68icWLFyMtLQ2nT582+jKH8+fP41//+hf69etnluMRkfUFBwf/4jK1nsk96tu3b0OpVGLnzp3YuXOn0TZznEysq6vDsmXL8Kc//anZJ55XVlaisrLSaJ1Wq21Tu0RkXvf2otmrbjuTg3rp0qUoLy+32F2K69atw7Rp0+Dh4dHsPomJiUhISLBI+0REojI5qAsKCtCtWzcsWrQIHh4eUKlUZisiMzMTWVlZWLhw4S/uFxkZiZCQEKN1Wq0WERERZquFiEg0Jgf1mDFjkJOTg5kzZ5q9iNOnTyM3NxeBgYEAGsP3zTffxMqVKzFmzBjDfmq1Gmq12uztE5H5KJVKo+EOpZKzKbeVyUE9YsQIHDt2DHPmzMH48ePh4OBgtH369OkPXcTcuXMxd+5cw3JAQAA2bNjAqz6I2qE9e/YgKCjIaJnaxuSg/uSTT6BQKJCeno709HSjbQqFok1BTUQdS1Ovmr1p82jVXB/Wmu40NTXVKu0QkWWwF21eJgd1SkqKJesgIqJmmBzUvAmFiEgeJgf1okWLmt2mUCiwYsUKsxRERETGTA7q3bt3P3AiJkmSGNRERBZkclDf+2CAqqoqVFZWQqlUwt3d3eyFERFRI5OD+kFXYpw6dQrz5s3Db37zG7MWRUREP2vTRY6jRo2Cj48PNm7caK56iIjoHib3qL/99lujZb1ej6tXryIjIwNdunQxe2FERNTI5KCOiYlp9mSin5+fWYsiIqKftfnOxOHDh2P58uVmK4iIiIw99J2JCoUCvXr1QteuXc1eFBER/azFoN66datJB+Kc0EREltFiUC9fvtykJ44zqImILMOkoY+WZs0zJciJiOjhtBjUD5o17z//+Q/WrVtneKAtJ/gnIrKcFoP67lnztFot/vznP2Pv3r3Q6XTw8PDAggULjJ7mQERE5mXS0MfNmzexYcMGbNu2DXfu3EHv3r0xb948hIWFwcamVVf4ERFRK7WYsp9//jm2bNmC6upq9OjRA/PmzcMbb7wBOzs7a9RHRO3Q3Z+y9+3bJ2MlHUOLQR0fH284Wejo6Ijk5GQkJycb7aNQKLBz507LVEhE1MmZPG4hSRIKCgoM39+NV30QUZN7z1kFBQWxV91GLQb1U089ZY06iIioGS0G9ZdffmmNOoiIqBltmo+aiIgsj0FNRCQ4BjURmdW9Jw55IrHtGNRERILjbYVEZHbsRZsXe9RERIJjUBMRCY5BTUQkOAY1EZHgGNRERIJjUBMRCY5BTUQkOAY1EZHgGNRERIJjUBMRCY5BTUQkOAY1EZHgGNRERIJjUBMRCY5BTUQkOAY1EZHgGNRERIJjUBMRCU6IR3FVVFTgt7/9La5evQpbW1v0798fy5Ytg7Ozs9ylERHJTogetUKhwFtvvYVDhw5h37598PT0xOrVq+Uui4hICEL0qB0dHTFq1CjD8vDhw7Ft27b79qusrERlZaXROq1W+9Dtbt68GZcvX37o17dHTe930aJFMldifV5eXpgzZ47cZVhNamoqjhw5IkvbN2/eBND4f1sOzz33HAICAmRp2xKECOq7NTQ0YNu2bQ/8IScmJiIhIcFsbV2+fBlZ2TlQ2cnzyySHBp0KAHDhconMlViXvvam3CV0KuXl5QDkC+qORrigXr58Obp3745XX331vm2RkZEICQkxWqfVahEREfHQ7ansHNG9f+BDv57ah5r8FLlLsLqAgADZepVNn9hWrlwpS/sdjVBBHRcXh/z8fGzYsAFK5f3D52q1Gmq1WobKiIjkI0xQr1mzBllZWdi0aRNsbW3lLoeISBhCBPWPP/6IjRs3YsCAAQgPDwcAeHh44PPPP5e5MiIi+QkR1I8//jhycnLkLoOISEhCXEdNRETNY1ATEQmOQU1EJDgGNRGR4BjURESCY1ATEQmOQU1EJDgGNRGR4BjURESCY1ATEQmOQU1EJDgGNRGR4BjURESCY1ATEQmOQU1EJDgGNRGR4BjURESCY1ATEQmOQU1EJDgGNRGR4BjURESCE+Ip5HKpqKiAvvYmavJT5C6FLExfexMVFbZWb3fx4sXIycmxertyq62tBQCEhYXJXIl1aTQaLFu2zOzH7dRBTWRppaWluF1TA1uVQu5SrEoJCQCgv3Nb5kqsp04vobS01CLH7tRB7eTkBG1FHbr3D5S7FLKwmvwUODk5Wb1dJycn2FSVYvYwZ6u3Tda15Vw5eljod4xj1EREgmNQExEJjkFNRCQ4BjURkeAY1EREgmNQExEJjkFNRCQ4BjURkeAY1EREgmNQExEJjkFNRCQ4BjURkeAY1EREgmNQExEJjkFNRCQ4BjURkeAY1EREgmNQExEJjkFNRCQ4BjURkeAY1EREgmNQExEJTpigzsvLQ1hYGCZPnoywsDBcuXJF7pKIiIQgTFAvWbIEs2bNwqFDhzBr1iwsXrxY7pKIiIRgI3cBAFBWVobs7Gxs2bIFADB16lQsX74c5eXlcHZ2NuxXWVmJyspKo9dqtdo2ta2vvYma/JQ2HeNhNOhqIelqrd6u3BQ2dlDa2Fm9XX3tTQB9rN4uAGirdNhyrtzq7VbVNaCqrsHq7YrAwVYJB1vr9kO1VTr0sNCxhQjq4uJi9OnTByqVCgCgUqng6uqK4uJio6BOTExEQkKC2dr18vIy27Faq6KiAhUVetnal4uTkxpOTk4ytNxHln9vOX/HdBUVuF1RIVv7crJzckIPK/+e9YDl/r2FCGpTRUZGIiQkxGidVqtFRETEQx1vzpw55iiLqFn8HSNzECKo3d3dUVJSAr1eD5VKBb1ej9LSUri7uxvtp1aroVarZaqSiEgeQpxM7NWrFwYPHoz9+/cDAPbv34/BgwcbDXsQEXVWQvSoAWDp0qWIiYnB+vXroVarERcXJ3dJRERCECaovb29sXPnTrnLICISjhBDH0RE1DwGNRGR4BjURESCY1ATEQmOQU1EJDgGNRGR4IS5PO9h6fWN82W0dXImIiI5NWVYU6bdrd0H9fXr1wHgoef7ICISyfXr19G/f3+jdQpJkiSZ6jGL2tpaZGVlwcXFxTD7HjWvaRKrrVu3ws3NTe5yqIPi71nr6fV6XL9+HT4+PrCzM54KuN33qO3s7ODv7y93Ge2Om5sbPDw85C6DOjj+nrXOvT3pJjyZSEQkOAY1EZHgGNRERIJjUHcyarUa8+fP5wMYyKL4e2Ze7f6qDyKijo49aiIiwTGoiYgEx6AmIhIcg7oTqKysxObNm43WxcbG4syZMzJVRKIJDg5GbW2tRY4dHx+Puro6w/K6devw3XffWaStjoonEzuBwsJCzJgxA6dOnZK7FOqENBoNMjIyYG9vL3cp7RZ71O3Uhx9+iNDQUAQFBeG9997DrVu3AAC7du3CtGnTMG3aNMyYMQM3btzAsmXL8NNPPyE4OBjh4eEAgNdeew1paWm4du0aRo8ejfr6esOxFyxYgN27dwMAjh49ivDwcISGhiIsLAz/+te/rP9myeI0Gg2qq6sBAAEBAVi3bh3CwsIQEBCAr776yrBfXFwcZsyYgWnTpiEyMhJFRUWGbWlpaQgNDcW0adMwffp0XLx4ER9//DEAIDw8HMHBwaisrERMTAy++uor3L59G6NGjUJ5ebnR8RMSEgAAZ8+exWuvvYbQ0FCEhobi+++/t8JPQlAStUtlZWWG79esWSN9+umn0smTJ6VJkyZJpaWlkiRJUlVVlVRbWysVFBRII0eONHr9q6++KqWmpkqSJEmRkZFScnKyJEmSVF5eLo0cOVKqrq6W8vPzpZdffln66aefJEmSpEuXLknjx4+3wrsjaxs4cKBUVVUlSZIkTZw4UVq1apUkSZJUUFAgDR8+3LDt7t+7HTt2SO+//74kSZJ0+fJl6dlnn5Xy8vIkSZKkO3fuGH5v7j62JElSdHS09OWXX0qSJEm/+93vpMTEREmSJKm+vl4aPXq0VFBQIN26dUsKDg6WSkpKJEmSpJKSEmns2LHSrVu3LPUjEFq7n5Sps9qzZw/27duH+vp61NTUYMCAAdDr9QgODoaLiwsAmPxRMyQkBLt370ZgYCD279+PgIAAdO/eHcePH8fVq1eNppDV6XS4ceMGevfubZH3RWKYMmUKAMDDwwNqtRparRbe3t44duwYvv76a9TU1ECn0xn2P3HiBMaNG4cBAwYAAGxtbWFra9tiOyEhIfjjH/+I119/HceOHYOXlxc8PDxw9OhRFBYWYs6cOYZ9FQoF8vPz8cQTT5j3zbYDDOp26MyZM9i2bRuSkpLg7OyMffv2YceOHQ99vOeffx4rV65ERUUFdu/ejd/97neGbWPHjsUnn3xijrKpHenatavhe5VKBb1ej6KiIqxcuRK7du2Cp6cnMjIysHDhwja14+/vj+rqauTk5GD37t0IDQ0FAEiSBI1Gg61bt7bp+B0Fx6jbocrKSjg4OMDR0RF1dXX45ptvAAATJkzAnj17cOPGDQBAdXU17ty5AwcHB9TW1hr1gO7WrVs3BAYGYs2aNaiqqjJMGzt69GgcP34cP/74o2Hfc+fOWfjdkaiqqqrQpUsXuLi4oKGhAUlJSYZto0ePxrFjx3DlyhUAQF1dHaqqqgA0frJr+v5Bpk+fji1btuD06dOYPHkyAMDPzw/5+fk4efKkYb9z585B6qTXPrBH3Q6NHTsWe/fuxeTJk+Hk5AR/f3/8+9//xqhRozB37lzMnj0bCoUCtra22LBhA3r37o2goCAEBQWhZ8+eRv/BmoSEhCAiIgJRUVGGdQMGDMCnn36K2NhY1NbWor6+HiNGjMCwYcOs+XZJEBqNBi+88AKmTJkCJycnjB8/3nCJ54ABA7B8+XJ88MEH0Ov1UKlUWLVqFTQaDX7961/j9ddfh52dHb788sv7jjt9+nQEBgYiNDQU3bp1AwD07NkT69evx6effooVK1agvr4enp6e2LBhAxQKhVXftwh4eR4RkeA49EFEJDgGNRGR4BjURESCY1ATEQmOQU1EJDgGNZndqVOnoNFooNFohJsIKj4+3lBba8TExECj0SAgIMBClZmmqfb4+HhZ6yDr4nXUZLLXXnsNP/zwg2FZpVLB0dERw4YNww8RjKgAAAkwSURBVPvvv49BgwYBABwcHODr62v4Xg4BAQEoKipCSEgIVq1aZVjv5uZmqK01PD094evra7g9H2gM7927d6Nfv35ITU01S91ED8Kgplbr0qULhgwZgrq6OuTk5CAtLQ3nzp1Damoq7OzsMHTo0Dbd0m5JM2fOxMyZM1v9uvfeew/vvfeeBSoiahmHPqjVXF1dsWPHDnz77beYP38+AKCsrAz/+c9/ADQ/9HHmzBm8+eabePLJJ+Hj44PJkyfjL3/5i9EUq1988QWCg4MxcuRIDB06FE8//TTmz5+PvLw8oxry8/OxcOFCjBkzBj4+PhgzZgwWL16MwsJCaDQaw/Sbu3fvNhrquHfoY9OmTdBoNBg5cqRRHcuWLYNGozHc0nzv0EdAQIBhKtiioiLDMZOTk+Hr6wuNRoOvv/7acLyCggLDPseOHWv2Z3vjxg0sXrwYEyZMgI+PD5555hm88847ze5fU1ODd999FwEBARg+fDh8fHzw/PPPY926dUaT9Z87dw6zZ8/GqFGj4OPjg/Hjx2Pu3Ln497//bTjOxx9/jAkTJuCJJ57AqFGjMHPmTGzZsqXZtsl6GNT00Orq6lBYWAigcba0vn37NrvvqVOnEBkZifT0dCiVSvTr1w9XrlzBZ599hujoaMN+P/zwA65evYrevXvDy8sLlZWVOHLkCN544w3cuXMHQGNI/+pXv8K+fftQVlYGT09PKJVKpKenw9bWFr6+vujSpQsAwMnJCb6+vs0OdwQHB0OpVOLWrVtIT08HAOj1ehw8eBBA4+3NDzJ48GA4OTkBaPyE0dSGu7s7pk6dCgCGOVgAGI7n6uqK0aNHP/CYFRUVePnll7F9+3YUFxejb9++6NatG9LS0pr9udbW1iIlJQV37tzBgAED0KtXL+Tn52P9+vVYu3YtAKChoQFz587FiRMnoFKp8Pjjj0On0+Ho0aO4fPkyAODPf/4zvv76a9y4cQOPPfYYevTogezsbBw9erTZtsl6OPRBrdbUg2yiUCiwfPlyODs7N/ua+Ph46HQ6uLu7Y8+ePejZsydWr16NzZs348CBA3j77beh0WiwcOFCDBgwwBC0J06cwOzZs6HVapGRkYFnnnkGGzZsQGVlJWxsbPDXv/4VTz31FADg/Pnzht5+0xj1hAkTjMao79WnTx88++yzSE9Px4EDBzBx4kScPHkSZWVlUCqVzQb1559/bhijbmqzSUREBHbt2oWsrCxcvHgRgwYNwuHDhwE0/mFQqVQPPObWrVsNnwRWr16NoKAgw/tqjoODAw4cOIDHHnvMsO6///u/sXfvXnz33XeIjo7GrVu3UFFRAaDxj4e7uzuAxj94NjaNEdA0mdK8efMMQzxVVVWGICd5sUdNrdbUgxw6dCjs7OwgSRJWrFiB/Pz8Zl/T9BF77Nix6NmzJwAYep4AkJWVBQC4du0aXn/9dYwYMQKDBg3C7NmzDfuUlJQA+HkGvxEjRhhCGgCGDh36UO+naWrN1NRU1NbW4sCBAwCAZ555xhBqrTFkyBD4+fkBaAzG4uJiw/sPCQlp9nVN76tfv36GkAZ++X2pVCrDBF0+Pj7QaDTYu3cvAKC0tBRA46eKpnomT56MqVOnIioqCqdOnYKrqysAYOLEiQAae9YTJkzAG2+8gc2bN//iH1+yHvaoqdXu7kHm5uZiypQpuHXrFnbt2oUPP/zwoY9bUFCA9957D/X19bC3t8fQoUOh1+tx4cIFAI0f4S1h0qRJUKvVhmGW5ORkAD8H+MN45ZVXkJmZib1798LFxQWSJGHYsGHw9vY2V9kAGsfYN27cCKAx4Hv37g2tVouSkhKjn9df//pX7Nu3DxkZGcjNzUVycjIOHjyIS5cu4aOPPkJYWBi8vLyQmpqKS5cuISsrC//4xz/w97//HYcOHUL37t3NWje1DnvU1CZ3T77Y3HzXAAxP5Th+/Ljh+Y779+83bPfx8UF2drbhhN4XX3yBb775xugJH02aplnNyMjAP//5T8P6pkAHADs7OwCNJ8la0rVrV7z44osAGp/Zd+vWLfTo0QPPPffcL76uqY3bt2/fN0/yiy++CGdnZ9y8eRN/+ctfADQ/3n3v+yoqKjJ6Svfd7+teZ8+eBdA4zWhqaiq2bdtmuEyyiSRJyMzMRGhoKFauXIkdO3ZgxowZAGA42Xvu3Dk89thjiI6OxhdffGEI/9LSUg5/CIA9amq10tJSvPzyy9DpdMjNzQUAKJVKw8fnB/nNb36DX//61yguLsakSZPg7OxsGBd96aWXoNFoYGNjY3iayFtvvYW+ffvi+vXr9x3rnXfeQXJyMiorK/Hqq6/i0UcfRU1NDZRKpeF6Zi8vL+Tm5uLIkSMIDQ2FRqPBypUrm60vNDQU27dvN7Q3ZcoUo6ecPIiXlxcAoLy8HC+88AJ69uyJv/3tb7Czs4OtrS1mzpyJjRs3oqamBra2tkZDPQ8SERGBv//97ygqKsIHH3yAzz77DA0NDSgsLMTFixcf+BqNRoO0tDRcuXIFAQEB0Ol0hpOuTfR6Pd544w3Y29vD3d0dSqXScIXOwIEDAQB/+9vf8L//+7/o06cPHB0dDcNY3bt3xyOPPPKLdZPlsUdNrVZfX4+zZ8/i/PnzUKlU8PPzw9q1azFy5MhmXzNq1CgkJiZizJgxaGhoQFFREQYMGICoqCjExcUBALy9vbFixQp4eHigvr4ejo6OWLNmzX3H6t+/P3bt2oWpU6fC2dkZ+fn50Ol0GDNmjGGf999/H8OHD0eXLl1w/vx55OTk/OJ7Gj58uCF4AdOGPWbMmIHJkyejR48euHLlCs6ePQu9Xm/YHh4ebjhxOHHiRMPYfHOcnJywfft2hIWFwd3dHUVFRaiqqsL48eObfc3bb7+NkJAQqNVqVFdX46WXXsIrr7xitI9KpUJ4eDg8PT1RWlqKvLw8uLm5ITw8HEuWLAHQ+HSgp556CnV1dbh06RJsbGzw7LPPYvPmzVCr1S3+LMiy+OAAIgupq6vD2LFjcfPmTWzatOkXA5fol3Dog8gCFi5ciNzcXNy8eRMDBw7EuHHj5C6J2jH2qIksQKPRoEuXLvDx8cGKFSuMhlWIWotBTUQkOJ5MJCISHIOaiEhwDGoiIsExqImIBMegJiIS3P8DS6zSWdO4IWIAAAAASUVORK5CYII=\n", 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DescriptorStatisticspalphaInterpretation
0NumHDonors1361005.52.520096e-100.05Different distribution (reject H0)
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" + ], + "text/plain": [ + " Descriptor Statistics ... alpha Interpretation\n", + "0 NumHDonors 1361005.5 ... 0.05 Different distribution (reject H0)\n", + "\n", + "[1 rows x 5 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 38 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "yOYQ3QiSyu7-", + "colab_type": "text" + }, + "source": [ + "#### **NumHAcceptors**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "yCw6tgNCyxHf", + "colab_type": "code", + "outputId": "3de01d96-1e31-4f95-8084-907f15901106", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 367 + } + }, + "source": [ + "plt.figure(figsize=(5.5, 5.5))\n", + "\n", + "sns.boxplot(x = 'class', y = 'NumHAcceptors', data = df_2class)\n", + "\n", + "plt.xlabel('Bioactivity class', fontsize=14, fontweight='bold')\n", + "plt.ylabel('NumHAcceptors', fontsize=14, fontweight='bold')\n", + "\n", + "plt.savefig('plot_NumHAcceptors.pdf')" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "display_data", + "data": { + "image/png": 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\n", 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DescriptorStatisticspalphaInterpretation
0NumHAcceptors1407572.50.0000040.05Different distribution (reject H0)
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" + ], + "text/plain": [ + " Descriptor Statistics ... alpha Interpretation\n", + "0 NumHAcceptors 1407572.5 ... 0.05 Different distribution (reject H0)\n", + "\n", + "[1 rows x 5 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 40 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "p4QjdHVjKYum", + "colab_type": "text" + }, + "source": [ + "#### **Interpretation of Statistical Results**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "mSoOBIqfLbDs", + "colab_type": "text" + }, + "source": [ + "##### **Box Plots**\n", + "\n", + "###### **pIC50 values**\n", + "\n", + "Taking a look at pIC50 values, the **actives** and **inactives** displayed ***statistically significant difference***, which is to be expected since threshold values (``IC50 < 1,000 nM = Actives while IC50 > 10,000 nM = Inactives``, corresponding to ``pIC50 > 6 = Actives and pIC50 < 5 = Inactives``) were used to define actives and inactives.\n", + "\n", + "###### **Lipinski's descriptors**\n", + "\n", + "All of the 4 Lipinski's descriptors exhibited ***statistically significant difference*** between the **actives** and **inactives**." + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "U-rK8l0wWnKK", + "colab_type": "text" + }, + "source": [ + "## **Zip files**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "GW1ZSsfJWqbM", + "colab_type": "code", + "outputId": "cee2f037-c743-4059-9822-c87eba3f0c51", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 272 + } + }, + "source": [ + "! zip -r results.zip . -i *.csv *.pdf" + ], + "execution_count": 0, + "outputs": [ + { + "output_type": "stream", + "text": [ + " adding: mannwhitneyu_pIC50.csv (deflated 14%)\n", + " adding: plot_LogP.pdf (deflated 37%)\n", + " adding: 05_acetylcholinesterase_bioactivity_data_2class_pIC50.csv (deflated 76%)\n", + " adding: mannwhitneyu_MW.csv (deflated 10%)\n", + " adding: mannwhitneyu_NumHDonors.csv (deflated 11%)\n", + " adding: acetylcholinesterase_03_bioactivity_data_curated.csv (deflated 82%)\n", + " adding: plot_MW_vs_LogP.pdf (deflated 2%)\n", + " adding: plot_NumHAcceptors.pdf (deflated 38%)\n", + " adding: plot_NumHDonors.pdf (deflated 38%)\n", + " adding: mannwhitneyu_LogP.csv (deflated 7%)\n", + " adding: plot_ic50.pdf (deflated 37%)\n", + " adding: plot_MW.pdf (deflated 38%)\n", + " adding: mannwhitneyu_NumHAcceptors.csv (deflated 11%)\n", + " adding: 04_acetylcholinesterase_bioactivity_data_3class_pIC50.csv (deflated 76%)\n", + " adding: plot_bioactivity_class.pdf (deflated 39%)\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "LMWOG2UIXEg-", + "colab_type": "code", + "colab": {} + }, + "source": [ + "" + ], + "execution_count": 0, + "outputs": [] + } + ] +} \ No newline at end of file diff --git a/python/CDD_ML_Part_3_Acetylcholinesterase_Descriptor_Dataset_Preparation.ipynb b/python/CDD_ML_Part_3_Acetylcholinesterase_Descriptor_Dataset_Preparation.ipynb new file mode 100644 index 0000000..fcb96a1 --- /dev/null +++ b/python/CDD_ML_Part_3_Acetylcholinesterase_Descriptor_Dataset_Preparation.ipynb @@ -0,0 +1,8786 @@ +{ + "nbformat": 4, + "nbformat_minor": 0, + "metadata": { + "colab": { + "name": "CDD-ML-Part-3-Model-Building-Acetylcholinesterase.ipynb", + "provenance": [], + "collapsed_sections": [] + }, + "kernelspec": { + "name": "python3", + "display_name": "Python 3" + } + }, + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "id": "l0Y7_lgN4jzM", + "colab_type": "text" + }, + "source": [ + "# **Bioinformatics Project - Computational Drug Discovery [Part 3] Descriptor Calculation and Dataset Preparation**\n", + "\n", + "Chanin Nantasenamat\n", + "\n", + "[*'Data Professor' YouTube channel*](http://youtube.com/dataprofessor)\n", + "\n", + "In this Jupyter notebook, we will be building a real-life **data science project** that you can include in your **data science portfolio**. Particularly, we will be building a machine learning model using the ChEMBL bioactivity data.\n", + "\n", + "In **Part 3**, we will be calculating molecular descriptors that are essentially quantitative description of the compounds in the dataset. Finally, we will be preparing this into a dataset for subsequent model building in Part 4.\n", + "\n", + "---" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "o-4IOizard4P", + "colab_type": "text" + }, + "source": [ + "## **Download PaDEL-Descriptor**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "H0mjQ2PcrSe5", + "colab_type": "code", + "outputId": "f89487f7-e16e-4c1b-9ae9-22a82e3b4213", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 561 + } + }, + "source": [ + "! wget https://github.com/dataprofessor/bioinformatics/raw/master/padel.zip\n", + "! wget https://github.com/dataprofessor/bioinformatics/raw/master/padel.sh" + ], + "execution_count": 1, + "outputs": [ + { + "output_type": "stream", + "text": [ + "--2020-06-09 14:27:17-- https://github.com/dataprofessor/bioinformatics/raw/master/padel.zip\n", + "Resolving github.com (github.com)... 140.82.113.4\n", + "Connecting to github.com (github.com)|140.82.113.4|:443... connected.\n", + "HTTP request sent, awaiting response... 302 Found\n", + "Location: https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.zip [following]\n", + "--2020-06-09 14:27:17-- https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.zip\n", + "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 151.101.0.133, 151.101.64.133, 151.101.128.133, ...\n", + "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|151.101.0.133|:443... connected.\n", + "HTTP request sent, awaiting response... 200 OK\n", + "Length: 25768637 (25M) [application/zip]\n", + "Saving to: ‘padel.zip’\n", + "\n", + "padel.zip 100%[===================>] 24.57M 33.2MB/s in 0.7s \n", + "\n", + "2020-06-09 14:27:21 (33.2 MB/s) - ‘padel.zip’ saved [25768637/25768637]\n", + "\n", + "--2020-06-09 14:27:23-- https://github.com/dataprofessor/bioinformatics/raw/master/padel.sh\n", + "Resolving github.com (github.com)... 140.82.113.4\n", + "Connecting to github.com (github.com)|140.82.113.4|:443... connected.\n", + "HTTP request sent, awaiting response... 302 Found\n", + "Location: https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.sh [following]\n", + "--2020-06-09 14:27:24-- https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.sh\n", + "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 151.101.0.133, 151.101.64.133, 151.101.128.133, ...\n", + "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|151.101.0.133|:443... connected.\n", + "HTTP request sent, awaiting response... 200 OK\n", + "Length: 231 [text/plain]\n", + "Saving to: ‘padel.sh’\n", + "\n", + "padel.sh 100%[===================>] 231 --.-KB/s in 0s \n", + "\n", + "2020-06-09 14:27:24 (12.5 MB/s) - ‘padel.sh’ saved [231/231]\n", + "\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "64HnTL4tS-nA", + "colab_type": "code", + "outputId": "e0b9c445-e681-4328-908d-d0338c0da805", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 1000 + } + }, + "source": [ + "! unzip padel.zip" + ], + "execution_count": 2, + "outputs": [ + { + "output_type": "stream", + "text": [ + "Archive: padel.zip\n", + " creating: PaDEL-Descriptor/\n", + " inflating: __MACOSX/._PaDEL-Descriptor \n", + " inflating: PaDEL-Descriptor/MACCSFingerprinter.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._MACCSFingerprinter.xml \n", + " inflating: PaDEL-Descriptor/AtomPairs2DFingerprinter.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._AtomPairs2DFingerprinter.xml \n", + " inflating: PaDEL-Descriptor/EStateFingerprinter.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._EStateFingerprinter.xml \n", + " inflating: PaDEL-Descriptor/Fingerprinter.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._Fingerprinter.xml \n", + " inflating: PaDEL-Descriptor/.DS_Store \n", + " inflating: __MACOSX/PaDEL-Descriptor/._.DS_Store \n", + " creating: PaDEL-Descriptor/license/\n", + " inflating: __MACOSX/PaDEL-Descriptor/._license \n", + " inflating: PaDEL-Descriptor/KlekotaRothFingerprintCount.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._KlekotaRothFingerprintCount.xml \n", + " inflating: PaDEL-Descriptor/config \n", + " inflating: __MACOSX/PaDEL-Descriptor/._config \n", + " inflating: PaDEL-Descriptor/PubchemFingerprinter.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._PubchemFingerprinter.xml \n", + " inflating: PaDEL-Descriptor/ExtendedFingerprinter.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._ExtendedFingerprinter.xml \n", + " inflating: PaDEL-Descriptor/KlekotaRothFingerprinter.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._KlekotaRothFingerprinter.xml \n", + " inflating: PaDEL-Descriptor/GraphOnlyFingerprinter.xml \n", + " inflating: __MACOSX/PaDEL-Descriptor/._GraphOnlyFingerprinter.xml \n", + " inflating: PaDEL-Descriptor/SubstructureFingerprinter.xml \n", + " inflating: 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inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor.jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor.jar \n", + " inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(4).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(4).jar \n", + " inflating: PaDEL-Descriptor/lib/cdk-1.4.15.jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._cdk-1.4.15.jar \n", + " inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(5).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(5).jar \n", + " inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(1).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(1).jar \n", + " inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(8).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(8).jar \n", + " inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(6).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(6).jar \n", + " inflating: PaDEL-Descriptor/lib/jama(2).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(2).jar \n", + " inflating: PaDEL-Descriptor/lib/jama(3).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(3).jar \n", + " inflating: PaDEL-Descriptor/lib/commons-cli-1.2(1).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(1).jar \n", + " inflating: PaDEL-Descriptor/lib/guava-17.0.jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._guava-17.0.jar \n", + " inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(4).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(4).jar \n", + " inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(5).jar \n", + " inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(5).jar \n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "QmxXXFa4wTNG", + "colab_type": "text" + }, + "source": [ + "## **Load bioactivity data**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "fcBvxkPWKFRV", + "colab_type": "text" + }, + "source": [ + "Download the curated ChEMBL bioactivity data that has been pre-processed from Parts 1 and 2 of this Bioinformatics Project series. Here we will be using the **bioactivity_data_3class_pIC50.csv** file that essentially contain the pIC50 values that we will be using for building a regression model." + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "JBs7QdJoubWC", + "colab_type": "code", + "outputId": "51ee5be0-78c8-4815-ecf9-2dfc981a6d8e", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 204 + } + }, + "source": [ + "! wget https://raw.githubusercontent.com/dataprofessor/data/master/acetylcholinesterase_04_bioactivity_data_3class_pIC50.csv" + ], + "execution_count": 24, + "outputs": [ + { + "output_type": "stream", + "text": [ + "--2020-06-09 15:50:01-- https://raw.githubusercontent.com/dataprofessor/data/master/acetylcholinesterase_04_bioactivity_data_3class_pIC50.csv\n", + "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 151.101.0.133, 151.101.64.133, 151.101.128.133, ...\n", + "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|151.101.0.133|:443... connected.\n", + "HTTP request sent, awaiting response... 200 OK\n", + "Length: 655414 (640K) [text/plain]\n", + "Saving to: ‘acetylcholinesterase_04_bioactivity_data_3class_pIC50.csv.1’\n", + "\n", + "\r acetylcho 0%[ ] 0 --.-KB/s \racetylcholinesteras 100%[===================>] 640.05K --.-KB/s in 0.1s \n", + "\n", + "2020-06-09 15:50:02 (6.33 MB/s) - ‘acetylcholinesterase_04_bioactivity_data_3class_pIC50.csv.1’ saved [655414/655414]\n", + "\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "Fpu5C7HlwV9s", + "colab_type": "code", + "colab": {} + }, + "source": [ + "import pandas as pd" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "GCcE8J5XwjtB", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df3 = pd.read_csv('acetylcholinesterase_04_bioactivity_data_3class_pIC50.csv')" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "60z_N6egNiSJ", + "colab_type": "code", + "outputId": "b931eadc-81e2-44a9-d63b-6a8a442e1061", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 419 + } + }, + "source": [ + "df3" + ], + "execution_count": 27, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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Unnamed: 0molecule_chembl_idcanonical_smilesclassMWLogPNumHDonorsNumHAcceptorspIC50
00CHEMBL133897CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1active312.3252.803200.06.06.124939
11CHEMBL336398O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1active376.9134.554600.05.07.000000
22CHEMBL131588CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1inactive426.8515.357400.05.04.301030
33CHEMBL130628O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)Factive404.8454.706900.05.06.522879
44CHEMBL130478CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)Cactive346.3343.095300.06.06.096910
..............................
46904690CHEMBL4293155CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...intermediate511.1507.072302.03.05.612610
46914691CHEMBL4282558CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...intermediate511.1507.072302.03.05.595166
46924692CHEMBL4281727CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...intermediate555.6017.181402.03.05.419075
46934693CHEMBL4292349CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...intermediate521.7026.327102.05.05.460924
46944694CHEMBL4278260CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...intermediate501.7156.290582.04.05.555955
\n", + "

4695 rows × 9 columns

\n", + "
" + ], + "text/plain": [ + " Unnamed: 0 molecule_chembl_id ... NumHAcceptors pIC50\n", + "0 0 CHEMBL133897 ... 6.0 6.124939\n", + "1 1 CHEMBL336398 ... 5.0 7.000000\n", + "2 2 CHEMBL131588 ... 5.0 4.301030\n", + "3 3 CHEMBL130628 ... 5.0 6.522879\n", + "4 4 CHEMBL130478 ... 6.0 6.096910\n", + "... ... ... ... ... ...\n", + "4690 4690 CHEMBL4293155 ... 3.0 5.612610\n", + "4691 4691 CHEMBL4282558 ... 3.0 5.595166\n", + "4692 4692 CHEMBL4281727 ... 3.0 5.419075\n", + "4693 4693 CHEMBL4292349 ... 5.0 5.460924\n", + "4694 4694 CHEMBL4278260 ... 4.0 5.555955\n", + "\n", + "[4695 rows x 9 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 27 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "BJDJkY43R-9F", + "colab_type": "code", + "colab": {} + }, + "source": [ + "selection = ['canonical_smiles','molecule_chembl_id']\n", + "df3_selection = df3[selection]\n", + "df3_selection.to_csv('molecule.smi', sep='\\t', index=False, header=False)" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "nRSCoPVDSkf5", + "colab_type": "code", + "outputId": "c9e9f7ed-3cb1-43c5-ae7b-a23456f408d8", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 102 + } + }, + "source": [ + "! cat molecule.smi | head -5" + ], + "execution_count": 29, + "outputs": [ + { + "output_type": "stream", + "text": [ + "CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1\tCHEMBL133897\n", + "O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1\tCHEMBL336398\n", + "CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1\tCHEMBL131588\n", + "O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F\tCHEMBL130628\n", + "CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C\tCHEMBL130478\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "GlYaJ9pzUGjS", + "colab_type": "code", + "outputId": "0c694214-bcfb-4715-8ff1-231f99ea8351", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 34 + } + }, + "source": [ + "! cat molecule.smi | wc -l" + ], + "execution_count": 30, + "outputs": [ + { + "output_type": "stream", + "text": [ + "4695\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "YzN_S4Quro5S", + "colab_type": "text" + }, + "source": [ + "## **Calculate fingerprint descriptors**\n" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "JsgTV-ByxdMa", + "colab_type": "text" + }, + "source": [ + "### **Calculate PaDEL descriptors**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "6kN9jrGpS5nE", + "colab_type": "code", + "outputId": "c8edf24d-8126-4c21-e686-898838e47350", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 1000 + } + }, + "source": [ + "! bash padel.sh" + ], + "execution_count": 10, + "outputs": [ + { + "output_type": "stream", + "text": [ + "Processing CHEMBL133897 in molecule.smi (1/4695). \n", + "Processing CHEMBL336398 in molecule.smi (2/4695). \n", + "Processing CHEMBL131588 in molecule.smi (3/4695). Average speed: 5.49 s/mol.\n", + "Processing CHEMBL130628 in molecule.smi (4/4695). Average speed: 2.77 s/mol.\n", + "Processing CHEMBL130478 in molecule.smi (5/4695). Average speed: 2.18 s/mol.\n", + "Processing CHEMBL130112 in molecule.smi (6/4695). Average speed: 1.70 s/mol.\n", + "Processing CHEMBL130098 in molecule.smi (7/4695). Average speed: 1.45 s/mol.\n", + "Processing CHEMBL337486 in molecule.smi (8/4695). Average speed: 1.27 s/mol.\n", + "Processing CHEMBL336538 in molecule.smi (9/4695). Average speed: 1.13 s/mol.\n", + "Processing CHEMBL131051 in molecule.smi (10/4695). Average speed: 1.04 s/mol.\n", + "Processing CHEMBL341437 in molecule.smi (11/4695). Average speed: 0.94 s/mol.\n", + "Processing CHEMBL122983 in molecule.smi (13/4695). Average speed: 0.92 s/mol.\n", + "Processing CHEMBL335033 in molecule.smi (12/4695). Average speed: 0.91 s/mol.\n", + "Processing CHEMBL339995 in molecule.smi (15/4695). Average speed: 0.78 s/mol.\n", + "Processing CHEMBL338720 in molecule.smi (14/4695). Average speed: 0.81 s/mol.\n", + "Processing CHEMBL131536 in molecule.smi (17/4695). Average speed: 0.76 s/mol.\n", + "Processing CHEMBL335158 in molecule.smi (16/4695). Average speed: 0.76 s/mol.\n", + "Processing CHEMBL106126 in molecule.smi (18/4695). Average speed: 0.70 s/mol.\n", + "Processing CHEMBL334971 in molecule.smi (19/4695). Average speed: 0.66 s/mol.\n", + "Processing CHEMBL336625 in molecule.smi (20/4695). Average speed: 0.64 s/mol.\n", + "Processing CHEMBL130666 in molecule.smi (21/4695). Average speed: 0.63 s/mol.\n", + "Processing CHEMBL134061 in molecule.smi (22/4695). Average speed: 0.61 s/mol.\n", + "Processing CHEMBL133388 in molecule.smi (23/4695). Average speed: 0.59 s/mol.\n", + "Processing CHEMBL130645 in molecule.smi (24/4695). Average speed: 0.57 s/mol.\n", + "Processing CHEMBL133580 in molecule.smi (25/4695). Average speed: 0.55 s/mol.\n", + "Processing CHEMBL336524 in molecule.smi (26/4695). Average speed: 0.54 s/mol.\n", + "Processing CHEMBL336276 in molecule.smi (27/4695). Average speed: 0.52 s/mol.\n", + "Processing CHEMBL334395 in molecule.smi (28/4695). Average speed: 0.51 s/mol.\n", + "Processing CHEMBL131320 in molecule.smi (29/4695). Average speed: 0.50 s/mol.\n", + "Processing CHEMBL337714 in molecule.smi (31/4695). Average speed: 0.47 s/mol.\n", + "Processing CHEMBL339297 in molecule.smi (30/4695). Average speed: 0.48 s/mol.\n", + "Processing CHEMBL122575 in molecule.smi (32/4695). Average speed: 0.47 s/mol.\n", + "Processing CHEMBL130704 in molecule.smi (33/4695). Average speed: 0.45 s/mol.\n", + "Processing CHEMBL46151 in molecule.smi (34/4695). Average speed: 0.45 s/mol.\n", + "Processing CHEMBL54126 in molecule.smi (35/4695). Average speed: 0.44 s/mol.\n", + "Processing CHEMBL297316 in molecule.smi (36/4695). Average speed: 0.43 s/mol.\n", + "Processing CHEMBL65667 in molecule.smi (37/4695). Average speed: 0.42 s/mol.\n", + "Processing CHEMBL431519 in molecule.smi (38/4695). Average speed: 0.41 s/mol.\n", + "Processing CHEMBL296429 in molecule.smi (39/4695). Average speed: 0.41 s/mol.\n", + "Processing CHEMBL154972 in molecule.smi (40/4695). Average speed: 0.40 s/mol.\n", + "Processing CHEMBL152722 in molecule.smi (41/4695). Average speed: 0.40 s/mol.\n", + "Processing CHEMBL349127 in molecule.smi (43/4695). Average speed: 0.39 s/mol.\n", + "Processing CHEMBL544022 in molecule.smi (42/4695). Average speed: 0.39 s/mol.\n", + "Processing CHEMBL156659 in molecule.smi (44/4695). Average speed: 0.38 s/mol.\n", + "Processing CHEMBL45118 in molecule.smi (45/4695). Average speed: 0.37 s/mol.\n", + "Processing CHEMBL542609 in molecule.smi (46/4695). Average speed: 0.37 s/mol.\n", + "Processing CHEMBL155322 in molecule.smi (47/4695). Average speed: 0.36 s/mol.\n", + "Processing CHEMBL1203537 in molecule.smi (49/4695). Average speed: 0.35 s/mol.\n", + "Processing CHEMBL154211 in molecule.smi (48/4695). Average speed: 0.36 s/mol.\n", + "Processing CHEMBL47375 in molecule.smi (51/4695). Average speed: 0.34 s/mol.\n", + "Processing CHEMBL86 in molecule.smi (50/4695). Average speed: 0.35 s/mol.\n", + "Processing CHEMBL542360 in molecule.smi (52/4695). Average speed: 0.34 s/mol.\n", + "Processing CHEMBL154689 in molecule.smi (54/4695). Average speed: 0.33 s/mol.\n", + "Processing CHEMBL345849 in molecule.smi (53/4695). Average speed: 0.33 s/mol.\n", + "Processing CHEMBL346733 in molecule.smi (55/4695). Average speed: 0.33 s/mol.\n", + "Processing CHEMBL416464 in molecule.smi (56/4695). Average speed: 0.32 s/mol.\n", + "Processing CHEMBL1203539 in molecule.smi (57/4695). Average speed: 0.32 s/mol.\n", + "Processing CHEMBL347729 in molecule.smi (58/4695). Average speed: 0.31 s/mol.\n", + "Processing CHEMBL296786 in molecule.smi (59/4695). Average speed: 0.31 s/mol.\n", + "Processing CHEMBL63173 in molecule.smi (60/4695). Average speed: 0.30 s/mol.\n", + "Processing CHEMBL433041 in molecule.smi (61/4695). Average speed: 0.30 s/mol.\n", + "Processing CHEMBL33051 in molecule.smi (63/4695). Average speed: 0.30 s/mol.\n", + "Processing CHEMBL292788 in molecule.smi (62/4695). Average speed: 0.30 s/mol.\n", + "Processing CHEMBL155392 in molecule.smi (64/4695). Average speed: 0.30 s/mol.\n", + "Processing CHEMBL543546 in molecule.smi (66/4695). Average speed: 0.29 s/mol.\n", + "Processing CHEMBL153311 in molecule.smi (65/4695). Average speed: 0.29 s/mol.\n", + "Processing CHEMBL1420 in molecule.smi (67/4695). Average speed: 0.29 s/mol.\n", + "Processing CHEMBL556172 in molecule.smi (68/4695). Average speed: 0.28 s/mol.\n", + "Processing CHEMBL544669 in molecule.smi (70/4695). Average speed: 0.28 s/mol.\n", + "Processing CHEMBL154263 in molecule.smi (69/4695). Average speed: 0.28 s/mol.\n", + "Processing CHEMBL62664 in molecule.smi (71/4695). Average speed: 0.28 s/mol.\n", + "Processing CHEMBL155111 in molecule.smi (72/4695). Average speed: 0.27 s/mol.\n", + "Processing CHEMBL1203534 in molecule.smi (73/4695). Average speed: 0.27 s/mol.\n", + "Processing CHEMBL541044 in molecule.smi (74/4695). Average speed: 0.27 s/mol.\n", + "Processing CHEMBL543779 in molecule.smi (75/4695). Average speed: 0.27 s/mol.\n", + "Processing CHEMBL155495 in molecule.smi (76/4695). Average speed: 0.27 s/mol.\n", + "Processing CHEMBL64011 in molecule.smi (77/4695). Average speed: 0.26 s/mol.\n", + "Processing CHEMBL65585 in molecule.smi (78/4695). Average speed: 0.26 s/mol.\n", + "Processing CHEMBL347539 in molecule.smi (79/4695). Average speed: 0.26 s/mol.\n", + "Processing CHEMBL154433 in molecule.smi (80/4695). Average speed: 0.26 s/mol.\n", + "Processing CHEMBL157208 in molecule.smi (81/4695). Average speed: 0.26 s/mol.\n", + "Processing CHEMBL1790041 in molecule.smi (82/4695). Average speed: 0.26 s/mol.\n", + "Processing CHEMBL65356 in molecule.smi (83/4695). Average speed: 0.26 s/mol.\n", + "Processing CHEMBL154366 in molecule.smi (84/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL153821 in molecule.smi (85/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL416644 in molecule.smi (86/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL94 in molecule.smi (87/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL65018 in molecule.smi (89/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL303574 in molecule.smi (88/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL296277 in molecule.smi (90/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL66309 in molecule.smi (91/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1203535 in molecule.smi (92/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL296560 in molecule.smi (93/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL152260 in molecule.smi (94/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL154950 in molecule.smi (95/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL296669 in molecule.smi (96/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1203538 in molecule.smi (97/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL19060 in molecule.smi (98/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL422977 in molecule.smi (99/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL302179 in molecule.smi (101/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL11805 in molecule.smi (100/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL27673 in molecule.smi (102/4695). 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Average speed: 0.24 s/mol.\n", + "Processing CHEMBL50608 in molecule.smi (114/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL29300 in molecule.smi (115/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL27675 in molecule.smi (116/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL435373 in molecule.smi (117/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL60167 in molecule.smi (118/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL89012 in molecule.smi (119/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL553212 in molecule.smi (121/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL314800 in molecule.smi (120/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL156630 in molecule.smi (122/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL315013 in molecule.smi (123/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL155754 in molecule.smi (124/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL87170 in molecule.smi (126/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL314658 in molecule.smi (125/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL87959 in molecule.smi (127/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87295 in molecule.smi (128/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL82810 in molecule.smi (129/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL157182 in molecule.smi (130/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL88049 in molecule.smi (131/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87128 in molecule.smi (132/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL160219 in molecule.smi (133/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL445916 in molecule.smi (134/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL85473 in molecule.smi (135/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL314502 in molecule.smi (136/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87320 in molecule.smi (137/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL348607 in molecule.smi (139/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87280 in molecule.smi (138/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL313809 in molecule.smi (140/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL314398 in molecule.smi (142/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87849 in molecule.smi (141/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL156931 in molecule.smi (144/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87373 in molecule.smi (143/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL83005 in molecule.smi (145/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL315515 in molecule.smi (146/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL441632 in molecule.smi (147/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL441808 in molecule.smi (149/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87937 in molecule.smi (148/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87649 in molecule.smi (150/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL156861 in molecule.smi (152/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL160836 in molecule.smi (151/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL314766 in molecule.smi (153/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL88026 in molecule.smi (154/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL86233 in molecule.smi (155/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL155350 in molecule.smi (156/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL155863 in molecule.smi (157/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87980 in molecule.smi (158/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL87441 in molecule.smi (159/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL158946 in molecule.smi (160/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL609440 in molecule.smi (162/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL87550 in molecule.smi (161/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL350464 in molecule.smi (163/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL313271 in molecule.smi (164/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL423313 in molecule.smi (165/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL309667 in molecule.smi (166/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL80221 in molecule.smi (168/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL419470 in molecule.smi (167/4695). 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Average speed: 0.23 s/mol.\n", + "Processing CHEMBL51934 in molecule.smi (180/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL352500 in molecule.smi (181/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL292314 in molecule.smi (182/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL355740 in molecule.smi (183/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL54727 in molecule.smi (184/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL75919 in molecule.smi (185/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL309351 in molecule.smi (186/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL76135 in molecule.smi (188/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL75743 in molecule.smi (187/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL440497 in molecule.smi (189/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL62084 in molecule.smi (191/4695). 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Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74926 in molecule.smi (268/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340542 in molecule.smi (269/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128894 in molecule.smi (270/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL337002 in molecule.smi (272/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340866 in molecule.smi (271/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL422971 in molecule.smi (273/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340599 in molecule.smi (275/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340854 in molecule.smi (274/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128292 in molecule.smi (276/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL348318 in molecule.smi (277/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL263322 in molecule.smi (278/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340216 in molecule.smi (279/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL131286 in molecule.smi (280/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL131318 in molecule.smi (281/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340929 in molecule.smi (282/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL156157 in molecule.smi (283/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL129684 in molecule.smi (284/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL155121 in molecule.smi (285/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL153865 in molecule.smi (286/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL157410 in molecule.smi (287/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL158232 in molecule.smi (289/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL155945 in molecule.smi (288/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340409 in molecule.smi (290/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL335329 in molecule.smi (291/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL155768 in molecule.smi (292/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL130831 in molecule.smi (293/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL155746 in molecule.smi (294/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL347354 in molecule.smi (295/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL130738 in molecule.smi (296/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL158174 in molecule.smi (297/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL345241 in molecule.smi (298/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL156763 in molecule.smi (299/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL343237 in molecule.smi (300/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL345905 in molecule.smi (301/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128172 in molecule.smi (302/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL157017 in molecule.smi (303/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL155128 in molecule.smi (304/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL345847 in molecule.smi (305/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL156874 in molecule.smi (307/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL158252 in molecule.smi (306/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL445124 in molecule.smi (309/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL341251 in molecule.smi (308/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL553187 in molecule.smi (311/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL92142 in molecule.smi (310/4695). 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Average speed: 0.21 s/mol.\n", + "Processing CHEMBL433379 in molecule.smi (345/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL129837 in molecule.smi (346/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL328102 in molecule.smi (347/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL130458 in molecule.smi (348/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL92775 in molecule.smi (349/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL92736 in molecule.smi (350/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL91291 in molecule.smi (351/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL413765 in molecule.smi (352/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL359198 in molecule.smi (353/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL609671 in molecule.smi (354/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL609672 in molecule.smi (355/4695). 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Average speed: 0.20 s/mol.\n", + "Processing CHEMBL340427 in molecule.smi (368/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL127465 in molecule.smi (367/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL544592 in molecule.smi (369/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL542220 in molecule.smi (371/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL124933 in molecule.smi (370/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL127857 in molecule.smi (372/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL557405 in molecule.smi (373/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL340228 in molecule.smi (374/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL544126 in molecule.smi (375/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL543655 in molecule.smi (376/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL124156 in molecule.smi (377/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340171 in molecule.smi (378/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL539045 in molecule.smi (379/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL553803 in molecule.smi (380/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL544823 in molecule.smi (381/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL99581 in molecule.smi (382/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL174228 in molecule.smi (383/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL173935 in molecule.smi (384/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL176521 in molecule.smi (385/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL319541 in molecule.smi (386/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL79012 in molecule.smi (387/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL99655 in molecule.smi (388/4695). 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Average speed: 0.21 s/mol.\n", + "Processing CHEMBL284938 in molecule.smi (522/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL33098 in molecule.smi (521/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL32966 in molecule.smi (523/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL287691 in molecule.smi (525/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL33173 in molecule.smi (524/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL286690 in molecule.smi (527/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL32543 in molecule.smi (526/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL32453 in molecule.smi (529/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL33727 in molecule.smi (528/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL33161 in molecule.smi (531/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL62373 in molecule.smi (530/4695). 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Average speed: 0.18 s/mol.\n", + "Processing CHEMBL106936 in molecule.smi (751/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL314989 in molecule.smi (754/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL75013 in molecule.smi (753/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL106344 in molecule.smi (755/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL542297 in molecule.smi (756/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL87273 in molecule.smi (757/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL86031 in molecule.smi (758/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL316973 in molecule.smi (759/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL313582 in molecule.smi (760/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL108163 in molecule.smi (761/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL611808 in molecule.smi (762/4695). 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Average speed: 0.18 s/mol.\n", + "Processing CHEMBL544396 in molecule.smi (796/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1788306 in molecule.smi (797/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL151225 in molecule.smi (798/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL356385 in molecule.smi (799/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL148771 in molecule.smi (800/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1788298 in molecule.smi (801/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL347503 in molecule.smi (802/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL543218 in molecule.smi (803/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL542016 in molecule.smi (804/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL545566 in molecule.smi (805/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL543217 in molecule.smi (806/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL146873 in molecule.smi (807/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL554179 in molecule.smi (808/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL556147 in molecule.smi (809/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL544398 in molecule.smi (810/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL555641 in molecule.smi (811/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL538071 in molecule.smi (812/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL541363 in molecule.smi (813/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL540352 in molecule.smi (814/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL2093015 in molecule.smi (815/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL347527 in molecule.smi (816/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL542265 in molecule.smi (817/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL543220 in molecule.smi (818/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL2093014 in molecule.smi (819/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL556161 in molecule.smi (820/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL151368 in molecule.smi (821/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL2093013 in molecule.smi (822/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL541885 in molecule.smi (823/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL147524 in molecule.smi (824/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL147031 in molecule.smi (825/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL544166 in molecule.smi (826/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL359288 in molecule.smi (827/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL357953 in molecule.smi (828/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL539571 in molecule.smi (829/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL450931 in molecule.smi (830/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL358026 in molecule.smi (831/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL2093017 in molecule.smi (832/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL148879 in molecule.smi (833/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL543216 in molecule.smi (835/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL151194 in molecule.smi (834/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL151388 in molecule.smi (836/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL554056 in molecule.smi (837/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL544165 in molecule.smi (838/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL542981 in molecule.smi (839/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL554453 in molecule.smi (840/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL2093019 in molecule.smi (841/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL545798 in molecule.smi (842/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1788296 in molecule.smi (843/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL541620 in molecule.smi (844/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL554055 in molecule.smi (845/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL555592 in molecule.smi (846/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL556028 in molecule.smi (847/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL147033 in molecule.smi (848/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL151861 in molecule.smi (849/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL545797 in molecule.smi (850/4695). 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Average speed: 0.18 s/mol.\n", + "Processing CHEMBL343365 in molecule.smi (885/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL292421 in molecule.smi (884/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL335133 in molecule.smi (886/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL12858 in molecule.smi (887/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL424100 in molecule.smi (888/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL13166 in molecule.smi (889/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL13122 in molecule.smi (890/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL137721 in molecule.smi (891/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL139685 in molecule.smi (892/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL342245 in molecule.smi (893/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL275537 in molecule.smi (894/4695). 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Average speed: 0.18 s/mol.\n", + "Processing CHEMBL434042 in molecule.smi (906/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL136052 in molecule.smi (907/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL413549 in molecule.smi (908/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL12472 in molecule.smi (909/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL421920 in molecule.smi (910/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL136317 in molecule.smi (911/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL302168 in molecule.smi (912/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1202417 in molecule.smi (913/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL61274 in molecule.smi (914/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL136686 in molecule.smi (915/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL342394 in molecule.smi (916/4695). 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Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1161674 in molecule.smi (939/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1161714 in molecule.smi (940/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL143812 in molecule.smi (942/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1161715 in molecule.smi (941/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1161719 in molecule.smi (943/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1161720 in molecule.smi (944/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1161718 in molecule.smi (946/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1161717 in molecule.smi (945/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL188823 in molecule.smi (948/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL1161716 in molecule.smi (947/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL185799 in molecule.smi (950/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL426441 in molecule.smi (949/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL186144 in molecule.smi (951/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL361869 in molecule.smi (952/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL362711 in molecule.smi (954/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL189283 in molecule.smi (953/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL185976 in molecule.smi (955/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL188325 in molecule.smi (956/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL187812 in molecule.smi (957/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191729 in molecule.smi (958/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL364125 in molecule.smi (959/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL610243 in molecule.smi (960/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL372491 in molecule.smi (961/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL364585 in molecule.smi (962/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL188917 in molecule.smi (963/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL188338 in molecule.smi (964/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL366114 in molecule.smi (965/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL188753 in molecule.smi (966/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL189122 in molecule.smi (967/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL189517 in molecule.smi (968/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL365904 in molecule.smi (969/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL186264 in molecule.smi (970/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL187818 in molecule.smi (971/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL188011 in molecule.smi (972/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL362752 in molecule.smi (973/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL610242 in molecule.smi (974/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL362350 in molecule.smi (975/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL359570 in molecule.smi (976/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL187603 in molecule.smi (977/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL360832 in molecule.smi (978/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL186090 in molecule.smi (979/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL187591 in molecule.smi (980/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL188714 in molecule.smi (981/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL187330 in molecule.smi (982/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL189774 in molecule.smi (983/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL186042 in molecule.smi (984/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL363455 in molecule.smi (985/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL189906 in molecule.smi (987/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL188274 in molecule.smi (986/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL190322 in molecule.smi (989/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL189907 in molecule.smi (988/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL187870 in molecule.smi (991/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL371787 in molecule.smi (990/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL187385 in molecule.smi (992/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL189957 in molecule.smi (994/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL363557 in molecule.smi (993/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL190060 in molecule.smi (996/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191416 in molecule.smi (995/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL190528 in molecule.smi (998/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191386 in molecule.smi (997/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL365678 in molecule.smi (1000/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL364545 in molecule.smi (999/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL370961 in molecule.smi (1002/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191314 in molecule.smi (1001/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL372710 in molecule.smi (1003/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191461 in molecule.smi (1005/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL364678 in molecule.smi (1004/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL365136 in molecule.smi (1007/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL363588 in molecule.smi (1006/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL189797 in molecule.smi (1009/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL371798 in molecule.smi (1008/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL372071 in molecule.smi (1010/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL372279 in molecule.smi (1012/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL192953 in molecule.smi (1011/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191930 in molecule.smi (1014/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191315 in molecule.smi (1013/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL434948 in molecule.smi (1015/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL372262 in molecule.smi (1017/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL190152 in molecule.smi (1016/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191084 in molecule.smi (1018/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL195418 in molecule.smi (1020/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL32823 in molecule.smi (1019/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL192682 in molecule.smi (1022/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL195241 in molecule.smi (1021/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL195179 in molecule.smi (1023/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL425739 in molecule.smi (1025/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL424833 in molecule.smi (1024/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL195067 in molecule.smi (1027/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL278963 in molecule.smi (1026/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL363391 in molecule.smi (1029/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL194823 in molecule.smi (1028/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL134342 in molecule.smi (1031/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL191758 in molecule.smi (1030/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL555666 in molecule.smi (1032/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL557155 in molecule.smi (1033/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL534932 in molecule.smi (1034/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL2113368 in molecule.smi (1035/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL555214 in molecule.smi (1036/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL538573 in molecule.smi (1037/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL539599 in molecule.smi (1038/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL2113367 in molecule.smi (1039/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL536047 in molecule.smi (1040/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL371276 in molecule.smi (1041/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL196401 in molecule.smi (1042/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL196116 in molecule.smi (1043/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL371006 in molecule.smi (1044/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL196177 in molecule.smi (1045/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL196699 in molecule.smi (1046/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL371651 in molecule.smi (1047/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL370561 in molecule.smi (1048/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL1385 in molecule.smi (1049/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL194372 in molecule.smi (1050/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL197696 in molecule.smi (1051/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL199670 in molecule.smi (1052/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL370807 in molecule.smi (1053/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL372202 in molecule.smi (1054/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL382260 in molecule.smi (1055/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL199585 in molecule.smi (1056/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL202661 in molecule.smi (1057/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL381499 in molecule.smi (1058/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL204895 in molecule.smi (1059/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL382207 in molecule.smi (1060/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL205335 in molecule.smi (1061/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL205895 in molecule.smi (1062/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL381926 in molecule.smi (1063/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL205940 in molecule.smi (1064/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL205231 in molecule.smi (1065/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL381782 in molecule.smi (1066/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL205340 in molecule.smi (1067/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL382351 in molecule.smi (1068/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL205321 in molecule.smi (1069/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL207777 in molecule.smi (1070/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL378404 in molecule.smi (1071/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL205967 in molecule.smi (1072/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL380830 in molecule.smi (1073/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL206237 in molecule.smi (1074/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL206093 in molecule.smi (1075/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL377283 in molecule.smi (1077/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL426674 in molecule.smi (1076/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL494887 in molecule.smi (1078/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL464538 in molecule.smi (1079/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL19224 in molecule.smi (1081/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL383242 in molecule.smi (1080/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL208132 in molecule.smi (1083/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL207931 in molecule.smi (1082/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211500 in molecule.smi (1085/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211383 in molecule.smi (1084/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212526 in molecule.smi (1087/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211450 in molecule.smi (1086/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL378763 in molecule.smi (1088/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL378762 in molecule.smi (1089/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212374 in molecule.smi (1091/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL379950 in molecule.smi (1090/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL379065 in molecule.smi (1093/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL213281 in molecule.smi (1092/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212001 in molecule.smi (1094/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212220 in molecule.smi (1095/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL439508 in molecule.smi (1096/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL213861 in molecule.smi (1097/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL377041 in molecule.smi (1098/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212105 in molecule.smi (1099/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL213240 in molecule.smi (1100/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211529 in molecule.smi (1101/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL213404 in molecule.smi (1102/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL377618 in molecule.smi (1103/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212377 in molecule.smi (1104/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL379935 in molecule.smi (1105/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL213964 in molecule.smi (1106/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL379563 in molecule.smi (1107/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL214160 in molecule.smi (1108/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL213944 in molecule.smi (1109/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212771 in molecule.smi (1110/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211652 in molecule.smi (1111/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211596 in molecule.smi (1112/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211943 in molecule.smi (1113/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211897 in molecule.smi (1114/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL208888 in molecule.smi (1115/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL377431 in molecule.smi (1116/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212572 in molecule.smi (1117/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL376425 in molecule.smi (1118/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL377037 in molecule.smi (1119/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL378050 in molecule.smi (1120/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212065 in molecule.smi (1121/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL209493 in molecule.smi (1122/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL386053 in molecule.smi (1123/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211471 in molecule.smi (1124/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL209392 in molecule.smi (1125/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL209924 in molecule.smi (1126/4695). Average speed: 0.18 s/mol.\n", + "Processing CHEMBL212162 in molecule.smi (1127/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL209863 in molecule.smi (1129/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL212111 in molecule.smi (1128/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL211520 in molecule.smi (1131/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL427232 in molecule.smi (1130/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL384563 in molecule.smi (1133/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL380050 in molecule.smi (1132/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL386541 in molecule.smi (1135/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL415799 in molecule.smi (1134/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219262 in molecule.smi (1136/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219264 in molecule.smi (1137/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219316 in molecule.smi (1138/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL384886 in molecule.smi (1139/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL220141 in molecule.smi (1140/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL445846 in molecule.smi (1141/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219911 in molecule.smi (1142/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL374981 in molecule.smi (1143/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL216159 in molecule.smi (1144/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219569 in molecule.smi (1145/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL434378 in molecule.smi (1146/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219550 in molecule.smi (1147/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219063 in molecule.smi (1148/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL266045 in molecule.smi (1149/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL385269 in molecule.smi (1150/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL374184 in molecule.smi (1151/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL218940 in molecule.smi (1152/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL436302 in molecule.smi (1153/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219406 in molecule.smi (1154/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219405 in molecule.smi (1155/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL220294 in molecule.smi (1156/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219172 in molecule.smi (1158/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL219400 in molecule.smi (1157/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL266084 in molecule.smi (1160/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL218939 in molecule.smi (1159/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL221811 in molecule.smi (1161/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL80619 in molecule.smi (1162/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL221794 in molecule.smi (1163/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL278193 in molecule.smi (1164/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL376011 in molecule.smi (1165/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL373674 in molecule.smi (1166/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL376012 in molecule.smi (1167/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL220849 in molecule.smi (1168/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL220959 in molecule.smi (1169/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL441868 in molecule.smi (1170/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL375862 in molecule.smi (1171/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL373651 in molecule.smi (1172/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL220905 in molecule.smi (1173/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL374729 in molecule.smi (1174/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL385778 in molecule.smi (1175/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL376434 in molecule.smi (1176/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL375077 in molecule.smi (1177/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL71851 in molecule.smi (1178/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL500996 in molecule.smi (1179/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL611732 in molecule.smi (1180/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222037 in molecule.smi (1181/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222044 in molecule.smi (1182/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL221992 in molecule.smi (1184/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222043 in molecule.smi (1183/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222875 in molecule.smi (1186/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL19949 in molecule.smi (1185/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222340 in molecule.smi (1188/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222818 in molecule.smi (1187/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222378 in molecule.smi (1189/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL387394 in molecule.smi (1190/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222946 in molecule.smi (1191/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222904 in molecule.smi (1192/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL222856 in molecule.smi (1194/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL385130 in molecule.smi (1193/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225198 in molecule.smi (1196/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225567 in molecule.smi (1195/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL223443 in molecule.smi (1197/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225326 in molecule.smi (1198/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225021 in molecule.smi (1199/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225610 in molecule.smi (1200/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL224553 in molecule.smi (1201/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL387849 in molecule.smi (1202/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225615 in molecule.smi (1203/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL389668 in molecule.smi (1204/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL224811 in molecule.smi (1205/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225638 in molecule.smi (1206/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL223652 in molecule.smi (1207/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL375976 in molecule.smi (1208/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225453 in molecule.smi (1209/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225396 in molecule.smi (1210/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225451 in molecule.smi (1211/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL376186 in molecule.smi (1212/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL224981 in molecule.smi (1214/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL390083 in molecule.smi (1213/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL224555 in molecule.smi (1216/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225366 in molecule.smi (1215/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL224347 in molecule.smi (1217/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL390598 in molecule.smi (1218/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL427090 in molecule.smi (1219/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL224469 in molecule.smi (1220/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL224433 in molecule.smi (1221/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL390737 in molecule.smi (1222/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL427249 in molecule.smi (1223/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL225611 in molecule.smi (1224/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL376327 in molecule.smi (1225/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL229334 in molecule.smi (1226/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL396199 in molecule.smi (1227/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL241830 in molecule.smi (1228/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL241828 in molecule.smi (1229/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL241827 in molecule.smi (1230/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL245055 in molecule.smi (1231/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL388714 in molecule.smi (1232/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL245054 in molecule.smi (1233/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL244624 in molecule.smi (1235/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL244838 in molecule.smi (1234/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL396247 in molecule.smi (1237/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL244619 in molecule.smi (1236/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL244415 in molecule.smi (1239/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL244416 in molecule.smi (1238/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL389825 in molecule.smi (1241/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL245047 in molecule.smi (1240/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL427865 in molecule.smi (1243/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL245046 in molecule.smi (1242/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL242906 in molecule.smi (1245/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243130 in molecule.smi (1244/4695). Average speed: 0.19 s/mol.\n", + "Processing CHEMBL265416 in molecule.smi (1247/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL242905 in molecule.smi (1246/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL413794 in molecule.smi (1249/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243532 in molecule.smi (1248/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243311 in molecule.smi (1251/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL413793 in molecule.smi (1250/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243310 in molecule.smi (1252/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL244837 in molecule.smi (1253/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL557586 in molecule.smi (1254/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241960 in molecule.smi (1255/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241974 in molecule.smi (1256/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL244762 in molecule.smi (1257/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL390247 in molecule.smi (1258/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL276444 in molecule.smi (1259/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL395815 in molecule.smi (1260/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243057 in molecule.smi (1261/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243274 in molecule.smi (1262/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL394865 in molecule.smi (1263/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL242661 in molecule.smi (1264/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL218443 in molecule.smi (1265/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL242836 in molecule.smi (1266/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL242191 in molecule.smi (1267/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243044 in molecule.smi (1268/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL242190 in molecule.smi (1269/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL394348 in molecule.smi (1270/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243273 in molecule.smi (1271/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL230702 in molecule.smi (1272/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243272 in molecule.smi (1273/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243271 in molecule.smi (1274/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243270 in molecule.smi (1275/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL230434 in molecule.smi (1276/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL396050 in molecule.smi (1277/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243269 in molecule.smi (1278/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243062 in molecule.smi (1279/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243056 in molecule.smi (1280/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL243055 in molecule.smi (1281/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL242989 in molecule.smi (1282/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL242345 in molecule.smi (1283/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL332051 in molecule.smi (1284/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL392324 in molecule.smi (1285/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL115835 in molecule.smi (1286/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL325502 in molecule.smi (1287/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL397891 in molecule.smi (1288/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL415675 in molecule.smi (1289/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241011 in molecule.smi (1290/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL240793 in molecule.smi (1291/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL240792 in molecule.smi (1292/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL398406 in molecule.smi (1293/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238063 in molecule.smi (1295/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL235548 in molecule.smi (1294/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238062 in molecule.smi (1296/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL237870 in molecule.smi (1297/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL396190 in molecule.smi (1298/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL393212 in molecule.smi (1299/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241536 in molecule.smi (1300/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL391918 in molecule.smi (1301/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238994 in molecule.smi (1303/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL393621 in molecule.smi (1302/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238785 in molecule.smi (1304/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238573 in molecule.smi (1305/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238572 in molecule.smi (1306/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238571 in molecule.smi (1307/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241762 in molecule.smi (1308/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241761 in molecule.smi (1309/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL392385 in molecule.smi (1310/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241760 in molecule.smi (1311/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241554 in molecule.smi (1312/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241553 in molecule.smi (1313/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241552 in molecule.smi (1314/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL393758 in molecule.smi (1315/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL239633 in molecule.smi (1316/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241548 in molecule.smi (1317/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL397168 in molecule.smi (1318/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL237189 in molecule.smi (1319/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL392100 in molecule.smi (1320/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL392099 in molecule.smi (1321/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL393149 in molecule.smi (1323/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238293 in molecule.smi (1322/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL438324 in molecule.smi (1325/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL235761 in molecule.smi (1324/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL235759 in molecule.smi (1326/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238257 in molecule.smi (1327/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238256 in molecule.smi (1328/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238085 in molecule.smi (1329/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL235751 in molecule.smi (1330/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238067 in molecule.smi (1331/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL391356 in molecule.smi (1332/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238764 in molecule.smi (1333/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL236173 in molecule.smi (1334/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL239418 in molecule.smi (1335/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL397160 in molecule.smi (1336/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL239207 in molecule.smi (1337/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL1203985 in molecule.smi (1339/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL241127 in molecule.smi (1338/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL360055 in molecule.smi (1340/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL1203984 in molecule.smi (1342/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL555247 in molecule.smi (1341/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL540132 in molecule.smi (1343/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL1203986 in molecule.smi (1344/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL540131 in molecule.smi (1345/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL235014 in molecule.smi (1346/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL440983 in molecule.smi (1347/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL238230 in molecule.smi (1348/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL251077 in molecule.smi (1349/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL402484 in molecule.smi (1350/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL1524 in molecule.smi (1351/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL409610 in molecule.smi (1353/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL251076 in molecule.smi (1352/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL400092 in molecule.smi (1355/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL401114 in molecule.smi (1354/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL252723 in molecule.smi (1357/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL250688 in molecule.smi (1356/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL1523 in molecule.smi (1358/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL479291 in molecule.smi (1359/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL15056 in molecule.smi (1360/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL41 in molecule.smi (1361/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL255231 in molecule.smi (1362/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL255230 in molecule.smi (1363/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL109018 in molecule.smi (1364/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL257540 in molecule.smi (1365/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL403260 in molecule.smi (1366/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL254016 in molecule.smi (1367/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL231160 in molecule.smi (1368/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL32329 in molecule.smi (1369/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL590603 in molecule.smi (1370/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL270248 in molecule.smi (1371/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL271710 in molecule.smi (1372/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL271709 in molecule.smi (1373/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL26125 in molecule.smi (1374/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL407904 in molecule.smi (1375/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL248922 in molecule.smi (1376/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL239046 in molecule.smi (1377/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL272700 in molecule.smi (1378/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL269865 in molecule.smi (1379/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL271385 in molecule.smi (1380/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL271746 in molecule.smi (1381/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL270349 in molecule.smi (1382/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL260964 in molecule.smi (1383/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL273051 in molecule.smi (1384/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL260308 in molecule.smi (1385/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL407320 in molecule.smi (1386/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL261384 in molecule.smi (1388/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL277984 in molecule.smi (1387/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL272229 in molecule.smi (1390/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL270491 in molecule.smi (1389/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL273078 in molecule.smi (1392/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL272230 in molecule.smi (1391/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL129542 in molecule.smi (1394/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL269863 in molecule.smi (1393/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL1190 in molecule.smi (1395/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL259482 in molecule.smi (1397/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL259264 in molecule.smi (1396/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL259523 in molecule.smi (1399/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL129306 in molecule.smi (1398/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL497276 in molecule.smi (1401/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL406645 in molecule.smi (1400/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL442813 in molecule.smi (1403/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL481657 in molecule.smi (1402/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL502689 in molecule.smi (1405/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL416 in molecule.smi (1404/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL448060 in molecule.smi (1407/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL51628 in molecule.smi (1406/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL303846 in molecule.smi (1408/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL513279 in molecule.smi (1409/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL481658 in molecule.smi (1410/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL461949 in molecule.smi (1411/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL459825 in molecule.smi (1412/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL459826 in molecule.smi (1413/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL496487 in molecule.smi (1414/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL504924 in molecule.smi (1415/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL496259 in molecule.smi (1416/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL496255 in molecule.smi (1417/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL498645 in molecule.smi (1418/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL496488 in molecule.smi (1419/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL1678 in molecule.smi (1420/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL486698 in molecule.smi (1421/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL3217103 in molecule.smi (1422/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL3216210 in molecule.smi (1423/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL3216208 in molecule.smi (1425/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL3216209 in molecule.smi (1424/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL3216422 in molecule.smi (1427/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL3216655 in molecule.smi (1426/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL497755 in molecule.smi (1429/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL3216886 in molecule.smi (1428/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL504674 in molecule.smi (1430/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL444427 in molecule.smi (1431/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL447857 in molecule.smi (1432/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL455790 in molecule.smi (1433/4695). Average speed: 0.20 s/mol.\n", + "Processing CHEMBL506588 in molecule.smi (1434/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL511575 in molecule.smi (1435/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL511948 in molecule.smi (1436/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL523830 in molecule.smi (1437/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL513281 in molecule.smi (1438/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL518500 in molecule.smi (1439/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL512569 in molecule.smi (1440/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL503392 in molecule.smi (1441/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL461946 in molecule.smi (1442/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL512758 in molecule.smi (1443/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL461945 in molecule.smi (1444/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL459684 in molecule.smi (1445/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL459683 in molecule.smi (1446/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL450553 in molecule.smi (1447/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL507903 in molecule.smi (1448/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL507304 in molecule.smi (1449/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL449941 in molecule.smi (1450/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL452339 in molecule.smi (1451/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL449467 in molecule.smi (1452/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL450990 in molecule.smi (1453/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL507885 in molecule.smi (1454/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL499722 in molecule.smi (1455/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL450506 in molecule.smi (1456/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL499825 in molecule.smi (1457/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL502877 in molecule.smi (1458/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL488590 in molecule.smi (1459/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL456881 in molecule.smi (1460/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL470907 in molecule.smi (1462/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL490507 in molecule.smi (1461/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL511468 in molecule.smi (1463/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL474837 in molecule.smi (1464/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL471581 in molecule.smi (1465/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL514966 in molecule.smi (1466/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL474836 in molecule.smi (1467/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491526 in molecule.smi (1468/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL513236 in molecule.smi (1469/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL490360 in molecule.smi (1470/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL492098 in molecule.smi (1471/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491562 in molecule.smi (1472/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491527 in molecule.smi (1473/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL523311 in molecule.smi (1474/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491528 in molecule.smi (1475/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491346 in molecule.smi (1476/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL490359 in molecule.smi (1477/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491360 in molecule.smi (1478/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491359 in molecule.smi (1479/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491358 in molecule.smi (1480/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL490338 in molecule.smi (1481/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL491561 in molecule.smi (1482/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL470715 in molecule.smi (1483/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL470866 in molecule.smi (1484/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL470867 in molecule.smi (1485/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL469423 in molecule.smi (1486/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL478666 in molecule.smi (1487/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL474268 in molecule.smi (1488/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL473866 in molecule.smi (1489/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL478667 in molecule.smi (1490/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL497686 in molecule.smi (1491/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL498539 in molecule.smi (1492/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL526476 in molecule.smi (1493/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL456156 in molecule.smi (1494/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL508510 in molecule.smi (1495/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL498536 in molecule.smi (1496/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL468002 in molecule.smi (1498/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL512096 in molecule.smi (1497/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL513161 in molecule.smi (1500/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL468001 in molecule.smi (1499/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL556939 in molecule.smi (1502/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL468000 in molecule.smi (1501/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL550989 in molecule.smi (1504/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL561846 in molecule.smi (1503/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3216221 in molecule.smi (1506/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3215574 in molecule.smi (1505/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3215573 in molecule.smi (1507/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL2448076 in molecule.smi (1508/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3215770 in molecule.smi (1510/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3216018 in molecule.smi (1509/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3215768 in molecule.smi (1512/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3215769 in molecule.smi (1511/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3216429 in molecule.smi (1514/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL3215572 in molecule.smi (1513/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL556581 in molecule.smi (1516/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL555300 in molecule.smi (1515/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574267 in molecule.smi (1518/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL540178 in molecule.smi (1517/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL573094 in molecule.smi (1519/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575614 in molecule.smi (1521/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL584603 in molecule.smi (1520/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL583776 in molecule.smi (1523/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574746 in molecule.smi (1522/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574747 in molecule.smi (1524/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL584003 in molecule.smi (1525/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL576189 in molecule.smi (1526/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574261 in molecule.smi (1527/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL576384 in molecule.smi (1528/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL572858 in molecule.smi (1529/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574948 in molecule.smi (1530/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL576004 in molecule.smi (1531/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575166 in molecule.smi (1532/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL572865 in molecule.smi (1533/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL572866 in molecule.smi (1534/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL583920 in molecule.smi (1535/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL576385 in molecule.smi (1537/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL573095 in molecule.smi (1536/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574974 in molecule.smi (1539/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574973 in molecule.smi (1538/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575674 in molecule.smi (1541/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575613 in molecule.smi (1540/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575802 in molecule.smi (1542/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575167 in molecule.smi (1543/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575810 in molecule.smi (1544/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575619 in molecule.smi (1546/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL576005 in molecule.smi (1545/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575621 in molecule.smi (1548/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575620 in molecule.smi (1547/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL582883 in molecule.smi (1550/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL573102 in molecule.smi (1549/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574474 in molecule.smi (1552/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL575813 in molecule.smi (1551/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL572480 in molecule.smi (1554/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574487 in molecule.smi (1553/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL572453 in molecule.smi (1556/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL572532 in molecule.smi (1555/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL574847 in molecule.smi (1557/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1794936 in molecule.smi (1559/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL569978 in molecule.smi (1558/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL567532 in molecule.smi (1561/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL558598 in molecule.smi (1560/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL570159 in molecule.smi (1563/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL570158 in molecule.smi (1562/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL583855 in molecule.smi (1565/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL571730 in molecule.smi (1564/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL604478 in molecule.smi (1566/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL595115 in molecule.smi (1567/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL594870 in molecule.smi (1568/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL605303 in molecule.smi (1569/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL606348 in molecule.smi (1570/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL593933 in molecule.smi (1571/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL596236 in molecule.smi (1572/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL595114 in molecule.smi (1573/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL594186 in molecule.smi (1574/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL594187 in molecule.smi (1575/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL596457 in molecule.smi (1577/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL606372 in molecule.smi (1576/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL606538 in molecule.smi (1578/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL590031 in molecule.smi (1579/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL592433 in molecule.smi (1580/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL606034 in molecule.smi (1581/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL604255 in molecule.smi (1582/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL592624 in molecule.smi (1583/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL592856 in molecule.smi (1584/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL592857 in molecule.smi (1585/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL591469 in molecule.smi (1586/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL591470 in molecule.smi (1587/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1025 in molecule.smi (1588/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL603622 in molecule.smi (1589/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL599644 in molecule.smi (1590/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL597188 in molecule.smi (1591/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL597795 in molecule.smi (1593/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL604096 in molecule.smi (1592/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL598824 in molecule.smi (1595/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL597794 in molecule.smi (1594/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL599058 in molecule.smi (1596/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL603256 in molecule.smi (1597/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL599057 in molecule.smi (1598/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL597822 in molecule.smi (1599/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL597821 in molecule.smi (1600/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL598645 in molecule.smi (1601/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL599253 in molecule.smi (1603/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL599254 in molecule.smi (1602/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL597001 in molecule.smi (1605/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL599252 in molecule.smi (1604/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL597406 in molecule.smi (1607/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL604715 in molecule.smi (1606/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL610779 in molecule.smi (1609/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL597405 in molecule.smi (1608/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL610219 in molecule.smi (1610/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL598632 in molecule.smi (1611/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL812 in molecule.smi (1612/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1088018 in molecule.smi (1613/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1088019 in molecule.smi (1614/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL389283 in molecule.smi (1615/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1088155 in molecule.smi (1616/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL105742 in molecule.smi (1618/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL225688 in molecule.smi (1617/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL430886 in molecule.smi (1620/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL225689 in molecule.smi (1619/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1081448 in molecule.smi (1621/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1081613 in molecule.smi (1623/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1081449 in molecule.smi (1622/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1081124 in molecule.smi (1625/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1076550 in molecule.smi (1624/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1081126 in molecule.smi (1627/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1081125 in molecule.smi (1626/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082081 in molecule.smi (1629/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1081810 in molecule.smi (1628/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082082 in molecule.smi (1630/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1076243 in molecule.smi (1631/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1080631 in molecule.smi (1632/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1080813 in molecule.smi (1633/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1080814 in molecule.smi (1634/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1076259 in molecule.smi (1635/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1076260 in molecule.smi (1636/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1080274 in molecule.smi (1637/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1087194 in molecule.smi (1638/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083973 in molecule.smi (1639/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084250 in molecule.smi (1640/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084518 in molecule.smi (1642/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084519 in molecule.smi (1641/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083972 in molecule.smi (1644/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084517 in molecule.smi (1643/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1086184 in molecule.smi (1645/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084784 in molecule.smi (1646/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085759 in molecule.smi (1647/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085758 in molecule.smi (1648/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084785 in molecule.smi (1649/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085026 in molecule.smi (1650/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085027 in molecule.smi (1651/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084167 in molecule.smi (1652/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085028 in molecule.smi (1654/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082427 in molecule.smi (1653/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085029 in molecule.smi (1655/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085022 in molecule.smi (1657/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085284 in molecule.smi (1656/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082428 in molecule.smi (1659/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084442 in molecule.smi (1658/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082747 in molecule.smi (1661/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082746 in molecule.smi (1660/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085279 in molecule.smi (1663/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082748 in molecule.smi (1662/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082750 in molecule.smi (1665/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082749 in molecule.smi (1664/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083063 in molecule.smi (1666/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083064 in molecule.smi (1667/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084709 in molecule.smi (1669/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083373 in molecule.smi (1668/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085280 in molecule.smi (1670/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL75110 in molecule.smi (1672/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085281 in molecule.smi (1671/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL308793 in molecule.smi (1674/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL311017 in molecule.smi (1673/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74922 in molecule.smi (1676/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74560 in molecule.smi (1675/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085858 in molecule.smi (1678/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL73339 in molecule.smi (1677/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL306776 in molecule.smi (1679/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL76108 in molecule.smi (1681/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL73447 in molecule.smi (1680/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL308807 in molecule.smi (1683/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL73974 in molecule.smi (1682/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL306175 in molecule.smi (1685/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74832 in molecule.smi (1684/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL75649 in molecule.smi (1687/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74809 in molecule.smi (1686/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL310918 in molecule.smi (1689/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL306179 in molecule.smi (1688/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74359 in molecule.smi (1690/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083661 in molecule.smi (1692/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL307693 in molecule.smi (1691/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083660 in molecule.smi (1693/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL73593 in molecule.smi (1694/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083662 in molecule.smi (1695/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL76470 in molecule.smi (1696/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084254 in molecule.smi (1697/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL75157 in molecule.smi (1698/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74747 in molecule.smi (1699/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL310467 in molecule.smi (1700/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL307513 in molecule.smi (1701/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74962 in molecule.smi (1702/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL72967 in molecule.smi (1704/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL309173 in molecule.smi (1703/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74533 in molecule.smi (1705/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL75127 in molecule.smi (1706/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL308093 in molecule.smi (1707/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL76384 in molecule.smi (1708/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL420378 in molecule.smi (1709/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74340 in molecule.smi (1710/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL307832 in molecule.smi (1711/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74698 in molecule.smi (1712/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084703 in molecule.smi (1713/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085285 in molecule.smi (1714/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083065 in molecule.smi (1715/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083066 in molecule.smi (1716/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083067 in molecule.smi (1717/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083375 in molecule.smi (1718/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085125 in molecule.smi (1719/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085126 in molecule.smi (1720/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085127 in molecule.smi (1721/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084635 in molecule.smi (1722/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084880 in molecule.smi (1723/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085382 in molecule.smi (1725/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085128 in molecule.smi (1724/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084881 in molecule.smi (1727/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085383 in molecule.smi (1726/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1086090 in molecule.smi (1729/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084882 in molecule.smi (1728/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085385 in molecule.smi (1731/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085384 in molecule.smi (1730/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085629 in molecule.smi (1733/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085386 in molecule.smi (1732/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085630 in molecule.smi (1734/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085011 in molecule.smi (1735/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL56470 in molecule.smi (1737/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL55014 in molecule.smi (1736/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL55312 in molecule.smi (1738/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140737 in molecule.smi (1740/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141873 in molecule.smi (1739/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340621 in molecule.smi (1742/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL126354 in molecule.smi (1741/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340672 in molecule.smi (1744/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140769 in molecule.smi (1743/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL127527 in molecule.smi (1746/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141853 in molecule.smi (1745/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141167 in molecule.smi (1748/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141801 in molecule.smi (1747/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140936 in molecule.smi (1750/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340609 in molecule.smi (1749/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL125578 in molecule.smi (1752/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141352 in molecule.smi (1751/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL333909 in molecule.smi (1753/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL106891 in molecule.smi (1754/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL326868 in molecule.smi (1756/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL419184 in molecule.smi (1755/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL336686 in molecule.smi (1758/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL105874 in molecule.smi (1757/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140948 in molecule.smi (1760/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL123909 in molecule.smi (1759/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL139353 in molecule.smi (1761/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL138107 in molecule.smi (1763/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL433678 in molecule.smi (1762/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140770 in molecule.smi (1764/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084256 in molecule.smi (1765/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140999 in molecule.smi (1766/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141001 in molecule.smi (1767/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL138442 in molecule.smi (1768/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141622 in molecule.smi (1769/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140106 in molecule.smi (1770/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141203 in molecule.smi (1771/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL142014 in molecule.smi (1772/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140990 in molecule.smi (1773/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL142013 in molecule.smi (1774/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141042 in molecule.smi (1775/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL140328 in molecule.smi (1776/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141810 in molecule.smi (1777/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL342413 in molecule.smi (1778/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141276 in molecule.smi (1779/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL138552 in molecule.smi (1780/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL141515 in molecule.smi (1781/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL129753 in molecule.smi (1783/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083069 in molecule.smi (1782/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL337999 in molecule.smi (1785/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083070 in molecule.smi (1784/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128863 in molecule.smi (1787/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083379 in molecule.smi (1786/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL336297 in molecule.smi (1788/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128260 in molecule.smi (1790/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL130847 in molecule.smi (1789/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL131827 in molecule.smi (1791/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084090 in molecule.smi (1793/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL130918 in molecule.smi (1792/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL340625 in molecule.smi (1794/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084883 in molecule.smi (1796/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128551 in molecule.smi (1795/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084091 in molecule.smi (1798/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128618 in molecule.smi (1797/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128471 in molecule.smi (1800/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085129 in molecule.smi (1799/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128043 in molecule.smi (1801/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084366 in molecule.smi (1802/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128202 in molecule.smi (1803/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL339039 in molecule.smi (1804/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082419 in molecule.smi (1805/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL131219 in molecule.smi (1806/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL128452 in molecule.smi (1807/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083976 in molecule.smi (1808/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL131579 in molecule.smi (1809/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL131411 in molecule.smi (1810/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083977 in molecule.smi (1811/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL151417 in molecule.smi (1812/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL281588 in molecule.smi (1813/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL278819 in molecule.smi (1814/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085019 in molecule.smi (1815/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL150985 in molecule.smi (1816/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085020 in molecule.smi (1817/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085021 in molecule.smi (1818/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083676 in molecule.smi (1819/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL150365 in molecule.smi (1820/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082740 in molecule.smi (1821/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082741 in molecule.smi (1822/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL356224 in molecule.smi (1823/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085937 in molecule.smi (1824/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085274 in molecule.smi (1825/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085275 in molecule.smi (1826/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084255 in molecule.smi (1827/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL25264 in molecule.smi (1828/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083054 in molecule.smi (1829/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1086185 in molecule.smi (1830/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083055 in molecule.smi (1831/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084257 in molecule.smi (1832/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083057 in molecule.smi (1833/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083058 in molecule.smi (1834/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083367 in molecule.smi (1835/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL25412 in molecule.smi (1836/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084542 in molecule.smi (1837/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084543 in molecule.smi (1838/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084786 in molecule.smi (1839/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084788 in molecule.smi (1841/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084787 in molecule.smi (1840/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084789 in molecule.smi (1842/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082434 in molecule.smi (1844/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082433 in molecule.smi (1843/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084275 in molecule.smi (1846/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082435 in molecule.smi (1845/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084790 in molecule.smi (1847/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL100334 in molecule.smi (1849/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082436 in molecule.smi (1848/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL102142 in molecule.smi (1850/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL431058 in molecule.smi (1851/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL430679 in molecule.smi (1853/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL101518 in molecule.smi (1852/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL101940 in molecule.smi (1854/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL100510 in molecule.smi (1856/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL101809 in molecule.smi (1855/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085031 in molecule.smi (1858/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085030 in molecule.smi (1857/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL101155 in molecule.smi (1859/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL317541 in molecule.smi (1860/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL420827 in molecule.smi (1862/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL101988 in molecule.smi (1861/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL329518 in molecule.smi (1863/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL101028 in molecule.smi (1864/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085032 in molecule.smi (1865/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL99605 in molecule.smi (1866/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL329733 in molecule.smi (1867/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL98497 in molecule.smi (1868/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083789 in molecule.smi (1869/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083790 in molecule.smi (1871/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL258928 in molecule.smi (1870/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084093 in molecule.smi (1873/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084092 in molecule.smi (1872/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084094 in molecule.smi (1875/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083791 in molecule.smi (1874/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084095 in molecule.smi (1876/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084367 in molecule.smi (1877/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084368 in molecule.smi (1878/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084369 in molecule.smi (1879/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084096 in molecule.smi (1880/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084530 in molecule.smi (1881/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084531 in molecule.smi (1882/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084774 in molecule.smi (1883/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084775 in molecule.smi (1884/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082738 in molecule.smi (1885/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1082739 in molecule.smi (1886/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL118752 in molecule.smi (1887/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL330883 in molecule.smi (1888/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL118968 in molecule.smi (1889/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL331637 in molecule.smi (1890/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL118033 in molecule.smi (1891/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084952 in molecule.smi (1892/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL332454 in molecule.smi (1893/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL119634 in molecule.smi (1894/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL118139 in molecule.smi (1895/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL117826 in molecule.smi (1896/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL115697 in molecule.smi (1897/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL325203 in molecule.smi (1898/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL115580 in molecule.smi (1899/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL119528 in molecule.smi (1900/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL119390 in molecule.smi (1901/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL119389 in molecule.smi (1902/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085276 in molecule.smi (1903/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083677 in molecule.smi (1904/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083678 in molecule.smi (1905/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083982 in molecule.smi (1906/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083056 in molecule.smi (1907/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085277 in molecule.smi (1908/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085278 in molecule.smi (1909/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085526 in molecule.smi (1910/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085527 in molecule.smi (1911/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1086245 in molecule.smi (1912/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1086246 in molecule.smi (1913/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1086247 in molecule.smi (1914/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1086248 in molecule.smi (1915/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084276 in molecule.smi (1916/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL94054 in molecule.smi (1917/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL90241 in molecule.smi (1918/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL91240 in molecule.smi (1919/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL90264 in molecule.smi (1920/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL91432 in molecule.smi (1921/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL91774 in molecule.smi (1922/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL421501 in molecule.smi (1923/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL76014 in molecule.smi (1924/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74827 in molecule.smi (1925/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL73800 in molecule.smi (1926/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74940 in molecule.smi (1928/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL75274 in molecule.smi (1927/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL312761 in molecule.smi (1930/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL74927 in molecule.smi (1929/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL307004 in molecule.smi (1932/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL73160 in molecule.smi (1931/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL75305 in molecule.smi (1934/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL312310 in molecule.smi (1933/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL75985 in molecule.smi (1936/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL76173 in molecule.smi (1935/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL307908 in molecule.smi (1938/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083488 in molecule.smi (1937/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084155 in molecule.smi (1940/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL306492 in molecule.smi (1939/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084777 in molecule.smi (1942/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084776 in molecule.smi (1941/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085018 in molecule.smi (1944/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085017 in molecule.smi (1943/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085932 in molecule.smi (1946/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083374 in molecule.smi (1945/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085938 in molecule.smi (1948/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085933 in molecule.smi (1947/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085939 in molecule.smi (1949/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL224158 in molecule.smi (1951/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1085940 in molecule.smi (1950/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083983 in molecule.smi (1953/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL224335 in molecule.smi (1952/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL389192 in molecule.smi (1955/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1083984 in molecule.smi (1954/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084263 in molecule.smi (1957/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL1084262 in molecule.smi (1956/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL388551 in molecule.smi (1959/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL224336 in molecule.smi (1958/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL223170 in molecule.smi (1960/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL224202 in molecule.smi (1961/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL224998 in molecule.smi (1963/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL388575 in molecule.smi (1962/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL223714 in molecule.smi (1965/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL388627 in molecule.smi (1964/4695). Average speed: 0.21 s/mol.\n", + "Processing CHEMBL426015 in molecule.smi (1967/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL427082 in molecule.smi (1966/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1086007 in molecule.smi (1969/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL388615 in molecule.smi (1968/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1084545 in molecule.smi (1971/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1084544 in molecule.smi (1970/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL427342 in molecule.smi (1972/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL325109 in molecule.smi (1974/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL185896 in molecule.smi (1973/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL189870 in molecule.smi (1976/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL362579 in molecule.smi (1975/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL360186 in molecule.smi (1977/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL188019 in molecule.smi (1979/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL187030 in molecule.smi (1978/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1086358 in molecule.smi (1980/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL189764 in molecule.smi (1982/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL186896 in molecule.smi (1981/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL189875 in molecule.smi (1984/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1085465 in molecule.smi (1983/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL186349 in molecule.smi (1986/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL187017 in molecule.smi (1985/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL186400 in molecule.smi (1988/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL187370 in molecule.smi (1987/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL328085 in molecule.smi (1989/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1085702 in molecule.smi (1990/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1085703 in molecule.smi (1991/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL3215602 in molecule.smi (1992/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL3215816 in molecule.smi (1993/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL3216469 in molecule.smi (1994/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL310555 in molecule.smi (1995/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1171854 in molecule.smi (1996/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1172830 in molecule.smi (1997/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1173543 in molecule.smi (1998/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1173603 in molecule.smi (1999/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1173604 in molecule.smi (2000/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1173605 in molecule.smi (2001/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1172913 in molecule.smi (2002/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1173624 in molecule.smi (2003/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1173090 in molecule.smi (2004/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1213295 in molecule.smi (2005/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243360 in molecule.smi (2006/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243329 in molecule.smi (2007/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243359 in molecule.smi (2008/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1240668 in molecule.smi (2009/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243297 in molecule.smi (2010/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243269 in molecule.smi (2011/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243268 in molecule.smi (2012/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243388 in molecule.smi (2014/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243234 in molecule.smi (2013/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243170 in molecule.smi (2015/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1241457 in molecule.smi (2017/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243140 in molecule.smi (2016/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243203 in molecule.smi (2018/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243076 in molecule.smi (2020/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243111 in molecule.smi (2019/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243298 in molecule.smi (2021/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL519475 in molecule.smi (2022/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL295462 in molecule.smi (2023/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1241427 in molecule.smi (2024/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1243012 in molecule.smi (2025/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257997 in molecule.smi (2026/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257996 in molecule.smi (2027/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257887 in molecule.smi (2028/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257886 in molecule.smi (2029/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257885 in molecule.smi (2030/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257767 in molecule.smi (2031/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257766 in molecule.smi (2032/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257644 in molecule.smi (2033/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257413 in molecule.smi (2034/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257525 in molecule.smi (2035/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1257412 in molecule.smi (2036/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1256415 in molecule.smi (2037/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1276594 in molecule.smi (2038/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1276534 in molecule.smi (2039/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1276567 in molecule.smi (2040/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1275924 in molecule.smi (2041/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289045 in molecule.smi (2042/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289159 in molecule.smi (2043/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289160 in molecule.smi (2044/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289273 in molecule.smi (2045/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289274 in molecule.smi (2046/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289391 in molecule.smi (2047/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289392 in molecule.smi (2048/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289507 in molecule.smi (2050/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289506 in molecule.smi (2049/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288821 in molecule.smi (2051/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289615 in molecule.smi (2052/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289719 in molecule.smi (2053/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289825 in molecule.smi (2054/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288822 in molecule.smi (2055/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1289942 in molecule.smi (2056/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1290043 in molecule.smi (2057/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288823 in molecule.smi (2058/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288824 in molecule.smi (2059/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1290152 in molecule.smi (2060/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288825 in molecule.smi (2061/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288826 in molecule.smi (2062/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288827 in molecule.smi (2063/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288828 in molecule.smi (2064/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1288829 in molecule.smi (2065/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642977 in molecule.smi (2066/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642979 in molecule.smi (2068/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL594629 in molecule.smi (2067/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642976 in molecule.smi (2069/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642980 in molecule.smi (2071/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642988 in molecule.smi (2070/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642978 in molecule.smi (2073/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642975 in molecule.smi (2072/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642987 in molecule.smi (2074/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642986 in molecule.smi (2075/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642984 in molecule.smi (2076/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642973 in molecule.smi (2078/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642983 in molecule.smi (2077/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642981 in molecule.smi (2080/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642985 in molecule.smi (2079/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642972 in molecule.smi (2081/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642982 in molecule.smi (2083/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642971 in molecule.smi (2082/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642974 in molecule.smi (2085/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1642970 in molecule.smi (2084/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL291233 in molecule.smi (2086/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL426113 in molecule.smi (2088/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1200970 in molecule.smi (2087/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL451825 in molecule.smi (2089/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL397871 in molecule.smi (2090/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL238977 in molecule.smi (2091/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1644323 in molecule.smi (2092/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1644325 in molecule.smi (2093/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1644328 in molecule.smi (2094/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651042 in molecule.smi (2095/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651043 in molecule.smi (2096/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651044 in molecule.smi (2097/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651045 in molecule.smi (2098/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651046 in molecule.smi (2099/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651040 in molecule.smi (2101/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651041 in molecule.smi (2100/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651047 in molecule.smi (2102/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651048 in molecule.smi (2103/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651038 in molecule.smi (2104/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1196495 in molecule.smi (2106/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651125 in molecule.smi (2105/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651126 in molecule.smi (2107/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651128 in molecule.smi (2109/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651127 in molecule.smi (2108/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651130 in molecule.smi (2111/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651129 in molecule.smi (2110/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651132 in molecule.smi (2113/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651131 in molecule.smi (2112/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651134 in molecule.smi (2115/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651133 in molecule.smi (2114/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651136 in molecule.smi (2117/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651135 in molecule.smi (2116/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651137 in molecule.smi (2118/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651138 in molecule.smi (2119/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651139 in molecule.smi (2120/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651140 in molecule.smi (2121/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651243 in molecule.smi (2123/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651141 in molecule.smi (2122/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651244 in molecule.smi (2124/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651245 in molecule.smi (2125/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1179697 in molecule.smi (2126/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651246 in molecule.smi (2127/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651247 in molecule.smi (2128/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651248 in molecule.smi (2129/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651249 in molecule.smi (2130/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1651250 in molecule.smi (2131/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669479 in molecule.smi (2132/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669480 in molecule.smi (2133/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669482 in molecule.smi (2135/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669481 in molecule.smi (2134/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669484 in molecule.smi (2137/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669483 in molecule.smi (2136/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669485 in molecule.smi (2138/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669486 in molecule.smi (2139/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL104553 in molecule.smi (2140/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1643944 in molecule.smi (2141/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL105537 in molecule.smi (2143/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL104613 in molecule.smi (2142/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669488 in molecule.smi (2145/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669487 in molecule.smi (2144/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669489 in molecule.smi (2146/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669490 in molecule.smi (2147/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669491 in molecule.smi (2148/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669492 in molecule.smi (2149/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669493 in molecule.smi (2150/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1669494 in molecule.smi (2151/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1668333 in molecule.smi (2152/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1668334 in molecule.smi (2153/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761991 in molecule.smi (2154/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761992 in molecule.smi (2155/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761993 in molecule.smi (2156/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL601410 in molecule.smi (2157/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761994 in molecule.smi (2158/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761995 in molecule.smi (2159/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL105017 in molecule.smi (2160/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL225577 in molecule.smi (2161/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL104387 in molecule.smi (2163/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL105257 in molecule.smi (2162/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761996 in molecule.smi (2164/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761997 in molecule.smi (2165/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761998 in molecule.smi (2166/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1761999 in molecule.smi (2167/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1762000 in molecule.smi (2168/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1762001 in molecule.smi (2169/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1762003 in molecule.smi (2170/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1555 in molecule.smi (2171/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766151 in molecule.smi (2172/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1084213 in molecule.smi (2173/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1084212 in molecule.smi (2174/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1084211 in molecule.smi (2175/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1084210 in molecule.smi (2176/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766150 in molecule.smi (2177/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1082981 in molecule.smi (2178/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1082979 in molecule.smi (2180/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1082980 in molecule.smi (2179/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1082978 in molecule.smi (2182/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1085505 in molecule.smi (2181/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766148 in molecule.smi (2184/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766149 in molecule.smi (2183/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766146 in molecule.smi (2186/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766147 in molecule.smi (2185/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766145 in molecule.smi (2187/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766144 in molecule.smi (2188/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766143 in molecule.smi (2189/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766142 in molecule.smi (2190/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766141 in molecule.smi (2191/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766140 in molecule.smi (2192/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766139 in molecule.smi (2193/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766020 in molecule.smi (2194/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766019 in molecule.smi (2195/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766018 in molecule.smi (2196/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766017 in molecule.smi (2197/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1082977 in molecule.smi (2199/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1766016 in molecule.smi (2198/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1086014 in molecule.smi (2201/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1084808 in molecule.smi (2200/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1085780 in molecule.smi (2203/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1085781 in molecule.smi (2202/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1770549 in molecule.smi (2205/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1770548 in molecule.smi (2204/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1770551 in molecule.smi (2207/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1770550 in molecule.smi (2206/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1770552 in molecule.smi (2208/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1770553 in molecule.smi (2209/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1770554 in molecule.smi (2210/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1770555 in molecule.smi (2211/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL188821 in molecule.smi (2212/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL187404 in molecule.smi (2213/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1771549 in molecule.smi (2214/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1771556 in molecule.smi (2215/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773478 in molecule.smi (2216/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773479 in molecule.smi (2217/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773480 in molecule.smi (2218/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773481 in molecule.smi (2219/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773482 in molecule.smi (2220/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773483 in molecule.smi (2221/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773484 in molecule.smi (2222/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773485 in molecule.smi (2223/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773486 in molecule.smi (2224/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773487 in molecule.smi (2225/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773488 in molecule.smi (2226/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773489 in molecule.smi (2227/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773490 in molecule.smi (2228/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773491 in molecule.smi (2229/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1773492 in molecule.smi (2230/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1080386 in molecule.smi (2231/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1782707 in molecule.smi (2232/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1206 in molecule.smi (2233/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1782730 in molecule.smi (2234/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1784957 in molecule.smi (2235/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1784956 in molecule.smi (2236/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1784955 in molecule.smi (2237/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1784958 in molecule.smi (2238/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783529 in molecule.smi (2239/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783530 in molecule.smi (2240/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783531 in molecule.smi (2241/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783532 in molecule.smi (2242/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783533 in molecule.smi (2244/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1782071 in molecule.smi (2243/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783534 in molecule.smi (2245/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783535 in molecule.smi (2246/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783520 in molecule.smi (2247/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783521 in molecule.smi (2248/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783522 in molecule.smi (2249/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783523 in molecule.smi (2250/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783524 in molecule.smi (2251/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783525 in molecule.smi (2252/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783526 in molecule.smi (2253/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783527 in molecule.smi (2254/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783528 in molecule.smi (2255/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783514 in molecule.smi (2256/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783515 in molecule.smi (2257/4695). Average speed: 0.22 s/mol.\n", + "Processing CHEMBL1783516 in molecule.smi (2258/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1783517 in molecule.smi (2259/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1783518 in molecule.smi (2260/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1783519 in molecule.smi (2261/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1783499 in molecule.smi (2262/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL589390 in molecule.smi (2263/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1814729 in molecule.smi (2264/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1814730 in molecule.smi (2265/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819169 in molecule.smi (2267/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1814731 in molecule.smi (2266/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819171 in molecule.smi (2269/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819170 in molecule.smi (2268/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819172 in molecule.smi (2270/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819173 in molecule.smi (2271/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819174 in molecule.smi (2272/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819175 in molecule.smi (2273/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819176 in molecule.smi (2274/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819177 in molecule.smi (2275/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819178 in molecule.smi (2276/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819179 in molecule.smi (2277/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1819180 in molecule.smi (2278/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834076 in molecule.smi (2279/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834060 in molecule.smi (2280/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834061 in molecule.smi (2281/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834062 in molecule.smi (2282/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834063 in molecule.smi (2283/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834064 in molecule.smi (2284/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834065 in molecule.smi (2285/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834066 in molecule.smi (2286/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834067 in molecule.smi (2287/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834068 in molecule.smi (2288/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834069 in molecule.smi (2289/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834070 in molecule.smi (2290/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834071 in molecule.smi (2291/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834072 in molecule.smi (2292/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834073 in molecule.smi (2293/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834074 in molecule.smi (2294/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834075 in molecule.smi (2295/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834077 in molecule.smi (2296/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834078 in molecule.smi (2297/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834079 in molecule.smi (2298/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834806 in molecule.smi (2299/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834808 in molecule.smi (2300/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834807 in molecule.smi (2301/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834809 in molecule.smi (2302/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834877 in molecule.smi (2303/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834810 in molecule.smi (2304/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1834811 in molecule.smi (2305/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL221753 in molecule.smi (2306/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL31184 in molecule.smi (2308/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL12089 in molecule.smi (2307/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL990 in molecule.smi (2309/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL195437 in molecule.smi (2311/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL40583 in molecule.smi (2310/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL305660 in molecule.smi (2312/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL64894 in molecule.smi (2313/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL808 in molecule.smi (2314/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL496 in molecule.smi (2315/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1200623 in molecule.smi (2316/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL672 in molecule.smi (2317/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL7002 in molecule.smi (2318/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL12131 in molecule.smi (2319/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL104 in molecule.smi (2320/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL411 in molecule.smi (2321/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL334255 in molecule.smi (2322/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3183075 in molecule.smi (2323/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1262 in molecule.smi (2324/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL7568 in molecule.smi (2325/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL91 in molecule.smi (2326/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL19215 in molecule.smi (2327/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL481 in molecule.smi (2328/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1306 in molecule.smi (2329/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL81 in molecule.smi (2330/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1912062 in molecule.smi (2331/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1912061 in molecule.smi (2332/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1912060 in molecule.smi (2333/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1912059 in molecule.smi (2334/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1912058 in molecule.smi (2335/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1912063 in molecule.smi (2336/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1912064 in molecule.smi (2337/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1917825 in molecule.smi (2338/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1917826 in molecule.smi (2339/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1618217 in molecule.smi (2340/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1618106 in molecule.smi (2341/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1914495 in molecule.smi (2342/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915758 in molecule.smi (2343/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915759 in molecule.smi (2344/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1086927 in molecule.smi (2345/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1087180 in molecule.smi (2346/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1087131 in molecule.smi (2348/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL465514 in molecule.smi (2347/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915760 in molecule.smi (2350/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL240972 in molecule.smi (2349/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915762 in molecule.smi (2352/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915761 in molecule.smi (2351/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915763 in molecule.smi (2354/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1098479 in molecule.smi (2353/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915764 in molecule.smi (2355/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL465487 in molecule.smi (2356/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL512830 in molecule.smi (2358/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL460969 in molecule.smi (2357/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915765 in molecule.smi (2359/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1915766 in molecule.smi (2360/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1916475 in molecule.smi (2361/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1916766 in molecule.smi (2362/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1916768 in molecule.smi (2363/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1916770 in molecule.smi (2364/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1916927 in molecule.smi (2365/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1916929 in molecule.smi (2366/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1922540 in molecule.smi (2367/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1922541 in molecule.smi (2368/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL180483 in molecule.smi (2369/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1929421 in molecule.smi (2370/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940736 in molecule.smi (2371/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940737 in molecule.smi (2372/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940738 in molecule.smi (2373/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940612 in molecule.smi (2374/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940613 in molecule.smi (2375/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940614 in molecule.smi (2376/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940615 in molecule.smi (2377/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940616 in molecule.smi (2378/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940617 in molecule.smi (2379/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940618 in molecule.smi (2380/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1940619 in molecule.smi (2381/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952057 in molecule.smi (2382/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952058 in molecule.smi (2383/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952059 in molecule.smi (2384/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952060 in molecule.smi (2385/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952061 in molecule.smi (2386/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952062 in molecule.smi (2387/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952063 in molecule.smi (2388/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952064 in molecule.smi (2389/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952065 in molecule.smi (2390/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952066 in molecule.smi (2391/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952067 in molecule.smi (2392/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952047 in molecule.smi (2393/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952048 in molecule.smi (2394/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952049 in molecule.smi (2395/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952050 in molecule.smi (2396/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952051 in molecule.smi (2397/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952052 in molecule.smi (2398/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952053 in molecule.smi (2399/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952054 in molecule.smi (2400/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952055 in molecule.smi (2401/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952056 in molecule.smi (2402/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011402 in molecule.smi (2403/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL459258 in molecule.smi (2404/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011403 in molecule.smi (2405/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011404 in molecule.smi (2406/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL253152 in molecule.smi (2407/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL374130 in molecule.smi (2409/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011405 in molecule.smi (2408/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011406 in molecule.smi (2411/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL223256 in molecule.smi (2410/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL399121 in molecule.smi (2412/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL8996 in molecule.smi (2414/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL9352 in molecule.smi (2413/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3215882 in molecule.smi (2416/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011483 in molecule.smi (2415/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3217208 in molecule.smi (2418/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3216777 in molecule.smi (2417/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011488 in molecule.smi (2420/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011487 in molecule.smi (2419/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3216554 in molecule.smi (2422/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3216116 in molecule.smi (2421/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3216555 in molecule.smi (2424/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011491 in molecule.smi (2423/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3216556 in molecule.smi (2425/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3216557 in molecule.smi (2426/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011495 in molecule.smi (2427/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011496 in molecule.smi (2428/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3216778 in molecule.smi (2429/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3216779 in molecule.smi (2430/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1994202 in molecule.smi (2431/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2011499 in molecule.smi (2432/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL340807 in molecule.smi (2433/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2018160 in molecule.smi (2434/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2018161 in molecule.smi (2435/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL376478 in molecule.smi (2436/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2018162 in molecule.smi (2437/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019052 in molecule.smi (2439/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019053 in molecule.smi (2438/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019048 in molecule.smi (2441/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019049 in molecule.smi (2440/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019046 in molecule.smi (2443/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019047 in molecule.smi (2442/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019043 in molecule.smi (2445/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019044 in molecule.smi (2444/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019040 in molecule.smi (2447/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019041 in molecule.smi (2446/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019038 in molecule.smi (2448/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019037 in molecule.smi (2449/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019035 in molecule.smi (2450/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019034 in molecule.smi (2451/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019032 in molecule.smi (2452/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2019030 in molecule.smi (2453/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2022933 in molecule.smi (2454/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047529 in molecule.smi (2456/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047528 in molecule.smi (2455/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047530 in molecule.smi (2457/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047531 in molecule.smi (2458/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047231 in molecule.smi (2460/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047375 in molecule.smi (2459/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047229 in molecule.smi (2462/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047230 in molecule.smi (2461/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047228 in molecule.smi (2463/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047227 in molecule.smi (2464/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047226 in molecule.smi (2465/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047225 in molecule.smi (2466/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047224 in molecule.smi (2467/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2047223 in molecule.smi (2468/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2064471 in molecule.smi (2469/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2064470 in molecule.smi (2470/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2064469 in molecule.smi (2471/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2064466 in molecule.smi (2473/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2064468 in molecule.smi (2472/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2064464 in molecule.smi (2475/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2064465 in molecule.smi (2474/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2071424 in molecule.smi (2477/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2064404 in molecule.smi (2476/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2071426 in molecule.smi (2479/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2071425 in molecule.smi (2478/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2071427 in molecule.smi (2480/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL463686 in molecule.smi (2481/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2071428 in molecule.smi (2482/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL1952289 in molecule.smi (2483/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2088687 in molecule.smi (2484/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2088780 in molecule.smi (2485/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2088781 in molecule.smi (2486/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2088782 in molecule.smi (2487/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2088783 in molecule.smi (2488/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2088784 in molecule.smi (2489/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2088785 in molecule.smi (2490/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2088786 in molecule.smi (2491/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2147460 in molecule.smi (2492/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2147462 in molecule.smi (2493/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2147461 in molecule.smi (2494/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160227 in molecule.smi (2495/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160226 in molecule.smi (2496/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160223 in molecule.smi (2497/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160225 in molecule.smi (2498/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160221 in molecule.smi (2499/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160220 in molecule.smi (2500/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160224 in molecule.smi (2501/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160222 in molecule.smi (2502/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160217 in molecule.smi (2503/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160228 in molecule.smi (2504/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2160213 in molecule.smi (2505/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2163795 in molecule.smi (2507/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL258893 in molecule.smi (2506/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2181440 in molecule.smi (2508/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2181438 in molecule.smi (2509/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2181435 in molecule.smi (2511/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2181437 in molecule.smi (2510/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2181433 in molecule.smi (2512/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2181432 in molecule.smi (2513/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2181430 in molecule.smi (2515/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2181431 in molecule.smi (2514/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206900 in molecule.smi (2516/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206899 in molecule.smi (2517/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206897 in molecule.smi (2519/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206898 in molecule.smi (2518/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206896 in molecule.smi (2520/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206895 in molecule.smi (2521/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206894 in molecule.smi (2522/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206893 in molecule.smi (2523/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206892 in molecule.smi (2524/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2206891 in molecule.smi (2525/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2238007 in molecule.smi (2526/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2238006 in molecule.smi (2527/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2238005 in molecule.smi (2528/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2238004 in molecule.smi (2529/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2238003 in molecule.smi (2530/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2238002 in molecule.smi (2531/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2238001 in molecule.smi (2532/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2238000 in molecule.smi (2533/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237999 in molecule.smi (2534/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237998 in molecule.smi (2535/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237996 in molecule.smi (2537/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237997 in molecule.smi (2536/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237994 in molecule.smi (2539/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237995 in molecule.smi (2538/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237992 in molecule.smi (2541/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237993 in molecule.smi (2540/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2237991 in molecule.smi (2542/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL400257 in molecule.smi (2543/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL607537 in molecule.smi (2544/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL256497 in molecule.smi (2545/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL21396 in molecule.smi (2546/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL128392 in molecule.smi (2547/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL128780 in molecule.smi (2548/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL129577 in molecule.smi (2549/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL128390 in molecule.smi (2550/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2236393 in molecule.smi (2552/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2236394 in molecule.smi (2551/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234536 in molecule.smi (2554/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234537 in molecule.smi (2553/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234534 in molecule.smi (2556/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234535 in molecule.smi (2555/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234532 in molecule.smi (2558/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234533 in molecule.smi (2557/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234531 in molecule.smi (2559/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234530 in molecule.smi (2560/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234529 in molecule.smi (2561/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234528 in molecule.smi (2562/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234527 in molecule.smi (2563/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234526 in molecule.smi (2564/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234525 in molecule.smi (2565/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234524 in molecule.smi (2566/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234523 in molecule.smi (2567/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234522 in molecule.smi (2568/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234521 in molecule.smi (2569/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234520 in molecule.smi (2570/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234519 in molecule.smi (2571/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234518 in molecule.smi (2572/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234517 in molecule.smi (2573/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234516 in molecule.smi (2574/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234515 in molecule.smi (2575/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234513 in molecule.smi (2577/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234514 in molecule.smi (2576/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234511 in molecule.smi (2579/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234512 in molecule.smi (2578/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234844 in molecule.smi (2581/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234845 in molecule.smi (2580/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234842 in molecule.smi (2583/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234843 in molecule.smi (2582/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234840 in molecule.smi (2585/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234841 in molecule.smi (2584/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234838 in molecule.smi (2587/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234839 in molecule.smi (2586/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234836 in molecule.smi (2589/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234837 in molecule.smi (2588/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234834 in molecule.smi (2591/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234835 in molecule.smi (2590/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234833 in molecule.smi (2592/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234831 in molecule.smi (2594/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234832 in molecule.smi (2593/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234829 in molecule.smi (2596/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234830 in molecule.smi (2595/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234546 in molecule.smi (2598/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234547 in molecule.smi (2597/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234545 in molecule.smi (2599/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL252378 in molecule.smi (2601/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234544 in molecule.smi (2600/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL253603 in molecule.smi (2602/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL398250 in molecule.smi (2603/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL253602 in molecule.smi (2604/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL398249 in molecule.smi (2605/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL252781 in molecule.smi (2606/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234543 in molecule.smi (2607/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234542 in molecule.smi (2608/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234541 in molecule.smi (2609/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234540 in molecule.smi (2610/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL252578 in molecule.smi (2611/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL252580 in molecule.smi (2612/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234539 in molecule.smi (2613/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2234538 in molecule.smi (2614/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL400675 in molecule.smi (2615/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL252579 in molecule.smi (2616/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL252380 in molecule.smi (2617/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL252379 in molecule.smi (2618/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL399040 in molecule.smi (2619/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL404407 in molecule.smi (2620/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL253783 in molecule.smi (2621/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL253782 in molecule.smi (2622/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL253386 in molecule.smi (2623/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2297278 in molecule.smi (2625/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2297277 in molecule.smi (2624/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL31574 in molecule.smi (2627/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL28 in molecule.smi (2626/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL309490 in molecule.smi (2629/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL164 in molecule.smi (2628/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL226335 in molecule.smi (2631/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2297279 in molecule.smi (2630/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2297280 in molecule.smi (2633/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL594229 in molecule.smi (2632/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL50 in molecule.smi (2634/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2314726 in molecule.smi (2635/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2323356 in molecule.smi (2636/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2323355 in molecule.smi (2637/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2323354 in molecule.smi (2638/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2323353 in molecule.smi (2639/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2323352 in molecule.smi (2640/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2323351 in molecule.smi (2641/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332981 in molecule.smi (2642/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332540 in molecule.smi (2643/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332541 in molecule.smi (2644/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332530 in molecule.smi (2645/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332531 in molecule.smi (2646/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332532 in molecule.smi (2647/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332533 in molecule.smi (2648/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332542 in molecule.smi (2650/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332534 in molecule.smi (2649/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2332543 in molecule.smi (2651/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332544 in molecule.smi (2652/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332545 in molecule.smi (2653/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332980 in molecule.smi (2654/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332979 in molecule.smi (2655/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332978 in molecule.smi (2656/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332977 in molecule.smi (2657/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332976 in molecule.smi (2658/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332975 in molecule.smi (2659/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332974 in molecule.smi (2660/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332550 in molecule.smi (2661/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332549 in molecule.smi (2662/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332548 in molecule.smi (2663/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332547 in molecule.smi (2664/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL152675 in molecule.smi (2666/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL350032 in molecule.smi (2665/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332546 in molecule.smi (2668/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL454594 in molecule.smi (2667/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332536 in molecule.smi (2670/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332537 in molecule.smi (2669/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332539 in molecule.smi (2672/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332535 in molecule.smi (2671/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL156016 in molecule.smi (2674/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2332538 in molecule.smi (2673/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2377874 in molecule.smi (2675/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2377878 in molecule.smi (2676/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2377877 in molecule.smi (2677/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2377876 in molecule.smi (2678/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2377875 in molecule.smi (2679/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2375480 in molecule.smi (2680/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2377873 in molecule.smi (2681/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2375483 in molecule.smi (2682/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2375482 in molecule.smi (2683/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2375481 in molecule.smi (2684/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380667 in molecule.smi (2685/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380677 in molecule.smi (2686/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380676 in molecule.smi (2687/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380675 in molecule.smi (2688/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380674 in molecule.smi (2689/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380672 in molecule.smi (2691/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380673 in molecule.smi (2690/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380670 in molecule.smi (2693/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380671 in molecule.smi (2692/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380668 in molecule.smi (2695/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2380669 in molecule.smi (2694/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2386558 in molecule.smi (2697/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2381401 in molecule.smi (2696/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396914 in molecule.smi (2698/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396913 in molecule.smi (2699/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1429841 in molecule.smi (2701/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396912 in molecule.smi (2700/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396910 in molecule.smi (2703/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396911 in molecule.smi (2702/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396908 in molecule.smi (2705/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396909 in molecule.smi (2704/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396907 in molecule.smi (2707/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1572608 in molecule.smi (2706/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396906 in molecule.smi (2708/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396904 in molecule.smi (2710/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396905 in molecule.smi (2709/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1376358 in molecule.smi (2712/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2396903 in molecule.smi (2711/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL145 in molecule.smi (2713/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2402007 in molecule.smi (2715/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1443379 in molecule.smi (2714/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL164660 in molecule.smi (2716/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1079905 in molecule.smi (2717/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL113 in molecule.smi (2719/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL628 in molecule.smi (2718/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2409142 in molecule.smi (2721/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1424 in molecule.smi (2720/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2409141 in molecule.smi (2723/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL448799 in molecule.smi (2722/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413744 in molecule.smi (2725/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2409140 in molecule.smi (2724/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413742 in molecule.smi (2727/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413743 in molecule.smi (2726/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413740 in molecule.smi (2729/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413741 in molecule.smi (2728/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413738 in molecule.smi (2731/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413739 in molecule.smi (2730/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413736 in molecule.smi (2733/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413737 in molecule.smi (2732/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413734 in molecule.smi (2735/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413735 in molecule.smi (2734/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2413732 in molecule.smi (2737/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2413733 in molecule.smi (2736/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2413561 in molecule.smi (2738/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2413560 in molecule.smi (2739/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2413559 in molecule.smi (2740/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2413558 in molecule.smi (2741/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2413745 in molecule.smi (2742/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2413746 in molecule.smi (2743/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL377740 in molecule.smi (2744/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419690 in molecule.smi (2745/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419688 in molecule.smi (2747/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419689 in molecule.smi (2746/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419687 in molecule.smi (2748/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419686 in molecule.smi (2749/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419684 in molecule.smi (2751/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419685 in molecule.smi (2750/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419683 in molecule.smi (2752/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419681 in molecule.smi (2754/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2419682 in molecule.smi (2753/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425415 in molecule.smi (2755/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425414 in molecule.smi (2756/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425413 in molecule.smi (2757/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425412 in molecule.smi (2758/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425410 in molecule.smi (2759/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425409 in molecule.smi (2760/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425408 in molecule.smi (2761/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425407 in molecule.smi (2762/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425418 in molecule.smi (2763/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2425417 in molecule.smi (2764/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441695 in molecule.smi (2765/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441694 in molecule.smi (2766/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441693 in molecule.smi (2767/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441692 in molecule.smi (2768/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441691 in molecule.smi (2769/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441690 in molecule.smi (2770/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441689 in molecule.smi (2771/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441688 in molecule.smi (2772/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441687 in molecule.smi (2773/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441686 in molecule.smi (2774/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441685 in molecule.smi (2775/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441684 in molecule.smi (2776/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2440134 in molecule.smi (2777/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441683 in molecule.smi (2778/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441682 in molecule.smi (2779/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441681 in molecule.smi (2780/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441680 in molecule.smi (2781/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441679 in molecule.smi (2782/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441678 in molecule.smi (2783/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441676 in molecule.smi (2785/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441677 in molecule.smi (2784/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441674 in molecule.smi (2787/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441675 in molecule.smi (2786/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441672 in molecule.smi (2789/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441673 in molecule.smi (2788/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441670 in molecule.smi (2791/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441671 in molecule.smi (2790/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441669 in molecule.smi (2792/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441668 in molecule.smi (2793/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441667 in molecule.smi (2794/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441666 in molecule.smi (2795/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL2441665 in molecule.smi (2796/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087683 in molecule.smi (2797/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087682 in molecule.smi (2798/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087681 in molecule.smi (2799/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087680 in molecule.smi (2800/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087679 in molecule.smi (2801/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087677 in molecule.smi (2802/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087676 in molecule.smi (2803/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087675 in molecule.smi (2804/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3087674 in molecule.smi (2805/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3085881 in molecule.smi (2806/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL398628 in molecule.smi (2808/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL430403 in molecule.smi (2807/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3086278 in molecule.smi (2810/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3086279 in molecule.smi (2809/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3086277 in molecule.smi (2811/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093180 in molecule.smi (2813/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3086276 in molecule.smi (2812/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093174 in molecule.smi (2815/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093175 in molecule.smi (2814/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093791 in molecule.smi (2817/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093173 in molecule.smi (2816/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093804 in molecule.smi (2819/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093787 in molecule.smi (2818/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093802 in molecule.smi (2821/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093803 in molecule.smi (2820/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093801 in molecule.smi (2822/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093800 in molecule.smi (2823/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093799 in molecule.smi (2824/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093798 in molecule.smi (2825/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093797 in molecule.smi (2826/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093796 in molecule.smi (2827/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093795 in molecule.smi (2828/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3093794 in molecule.smi (2829/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL187266 in molecule.smi (2830/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL363535 in molecule.smi (2831/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL227075 in molecule.smi (2832/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3099500 in molecule.smi (2833/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL51085 in molecule.smi (2834/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115026 in molecule.smi (2835/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3112614 in molecule.smi (2836/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115025 in molecule.smi (2837/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115024 in molecule.smi (2838/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115023 in molecule.smi (2839/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115022 in molecule.smi (2840/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115021 in molecule.smi (2841/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115020 in molecule.smi (2842/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115029 in molecule.smi (2843/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115028 in molecule.smi (2844/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115027 in molecule.smi (2845/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115038 in molecule.smi (2846/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115037 in molecule.smi (2847/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115036 in molecule.smi (2848/4695). Average speed: 0.23 s/mol.\n", + "Processing CHEMBL3115035 in molecule.smi (2849/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115034 in molecule.smi (2850/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115033 in molecule.smi (2851/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115032 in molecule.smi (2852/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115031 in molecule.smi (2853/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115030 in molecule.smi (2854/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115198 in molecule.smi (2855/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115197 in molecule.smi (2856/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115196 in molecule.smi (2857/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115048 in molecule.smi (2858/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115046 in molecule.smi (2860/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115047 in molecule.smi (2859/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115045 in molecule.smi (2861/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115044 in molecule.smi (2862/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115043 in molecule.smi (2863/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115042 in molecule.smi (2864/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115041 in molecule.smi (2865/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115040 in molecule.smi (2866/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3115039 in molecule.smi (2867/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116301 in molecule.smi (2868/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116300 in molecule.smi (2869/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116299 in molecule.smi (2870/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116298 in molecule.smi (2871/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116297 in molecule.smi (2872/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116296 in molecule.smi (2873/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116295 in molecule.smi (2874/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116294 in molecule.smi (2875/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116293 in molecule.smi (2876/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116292 in molecule.smi (2877/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116291 in molecule.smi (2878/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116290 in molecule.smi (2879/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116289 in molecule.smi (2880/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1973869 in molecule.smi (2881/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116288 in molecule.smi (2882/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116287 in molecule.smi (2883/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116286 in molecule.smi (2884/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116285 in molecule.smi (2885/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116284 in molecule.smi (2886/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116283 in molecule.smi (2887/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116282 in molecule.smi (2888/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116281 in molecule.smi (2889/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116280 in molecule.smi (2890/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116278 in molecule.smi (2892/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3116279 in molecule.smi (2891/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122169 in molecule.smi (2893/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122167 in molecule.smi (2895/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122168 in molecule.smi (2894/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122150 in molecule.smi (2897/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122166 in molecule.smi (2896/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122148 in molecule.smi (2899/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122149 in molecule.smi (2898/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122147 in molecule.smi (2900/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122145 in molecule.smi (2902/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122146 in molecule.smi (2901/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122172 in molecule.smi (2903/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3120185 in molecule.smi (2904/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122171 in molecule.smi (2905/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3122170 in molecule.smi (2906/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3127003 in molecule.smi (2907/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3126996 in molecule.smi (2908/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3127006 in molecule.smi (2909/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133436 in molecule.smi (2910/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133433 in molecule.smi (2912/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133434 in molecule.smi (2911/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133432 in molecule.smi (2913/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133430 in molecule.smi (2914/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133427 in molecule.smi (2915/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133444 in molecule.smi (2916/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133443 in molecule.smi (2917/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133442 in molecule.smi (2918/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133440 in molecule.smi (2919/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3133439 in molecule.smi (2920/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220507 in molecule.smi (2921/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1325943 in molecule.smi (2922/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220508 in molecule.smi (2923/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220509 in molecule.smi (2924/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220510 in molecule.smi (2925/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220801 in molecule.smi (2927/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220513 in molecule.smi (2926/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220803 in molecule.smi (2929/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220802 in molecule.smi (2928/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220804 in molecule.smi (2930/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220805 in molecule.smi (2931/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220806 in molecule.smi (2932/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220807 in molecule.smi (2933/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3220808 in molecule.smi (2934/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237628 in molecule.smi (2935/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237629 in molecule.smi (2936/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237630 in molecule.smi (2937/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237631 in molecule.smi (2938/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237632 in molecule.smi (2939/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237633 in molecule.smi (2940/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237634 in molecule.smi (2941/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237520 in molecule.smi (2942/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1377579 in molecule.smi (2944/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3237527 in molecule.smi (2943/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1344483 in molecule.smi (2945/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233990 in molecule.smi (2946/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233991 in molecule.smi (2947/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233022 in molecule.smi (2948/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233992 in molecule.smi (2949/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1191355 in molecule.smi (2951/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233993 in molecule.smi (2950/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233994 in molecule.smi (2953/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1194868 in molecule.smi (2952/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233995 in molecule.smi (2954/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1190535 in molecule.smi (2956/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1192998 in molecule.smi (2955/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233996 in molecule.smi (2957/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233997 in molecule.smi (2958/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233999 in molecule.smi (2960/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233998 in molecule.smi (2959/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234000 in molecule.smi (2962/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1556015 in molecule.smi (2961/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1611608 in molecule.smi (2963/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL388560 in molecule.smi (2965/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234001 in molecule.smi (2964/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3235503 in molecule.smi (2967/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3235502 in molecule.smi (2966/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2171309 in molecule.smi (2968/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234591 in molecule.smi (2969/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234587 in molecule.smi (2971/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234592 in molecule.smi (2970/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234589 in molecule.smi (2973/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234588 in molecule.smi (2972/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234590 in molecule.smi (2974/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234593 in molecule.smi (2975/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234594 in molecule.smi (2976/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233826 in molecule.smi (2977/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233827 in molecule.smi (2978/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233828 in molecule.smi (2979/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233829 in molecule.smi (2980/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233830 in molecule.smi (2981/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233831 in molecule.smi (2982/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233832 in molecule.smi (2983/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234038 in molecule.smi (2984/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234039 in molecule.smi (2985/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3234040 in molecule.smi (2986/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL418068 in molecule.smi (2987/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2007996 in molecule.smi (2988/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233935 in molecule.smi (2990/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3233934 in molecule.smi (2989/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261985 in molecule.smi (2992/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261984 in molecule.smi (2991/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261987 in molecule.smi (2994/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261986 in molecule.smi (2993/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261989 in molecule.smi (2996/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261988 in molecule.smi (2995/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261990 in molecule.smi (2997/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261991 in molecule.smi (2998/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3261992 in molecule.smi (2999/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262658 in molecule.smi (3000/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262661 in molecule.smi (3001/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262662 in molecule.smi (3002/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262663 in molecule.smi (3003/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262664 in molecule.smi (3004/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262665 in molecule.smi (3005/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262666 in molecule.smi (3006/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262668 in molecule.smi (3008/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262667 in molecule.smi (3007/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262670 in molecule.smi (3010/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262669 in molecule.smi (3009/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262671 in molecule.smi (3011/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262673 in molecule.smi (3013/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3262672 in molecule.smi (3012/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263725 in molecule.smi (3015/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL510363 in molecule.smi (3014/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263726 in molecule.smi (3017/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263724 in molecule.smi (3016/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263728 in molecule.smi (3019/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263727 in molecule.smi (3018/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263730 in molecule.smi (3021/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263729 in molecule.smi (3020/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263732 in molecule.smi (3023/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263731 in molecule.smi (3022/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263733 in molecule.smi (3024/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263734 in molecule.smi (3025/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263735 in molecule.smi (3026/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263736 in molecule.smi (3027/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3263737 in molecule.smi (3028/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289924 in molecule.smi (3029/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289925 in molecule.smi (3030/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289926 in molecule.smi (3031/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289927 in molecule.smi (3032/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289928 in molecule.smi (3033/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289929 in molecule.smi (3034/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289931 in molecule.smi (3036/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289930 in molecule.smi (3035/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289932 in molecule.smi (3037/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289933 in molecule.smi (3038/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289934 in molecule.smi (3039/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289936 in molecule.smi (3041/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289935 in molecule.smi (3040/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289938 in molecule.smi (3043/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289937 in molecule.smi (3042/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289939 in molecule.smi (3044/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289941 in molecule.smi (3046/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289940 in molecule.smi (3045/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289942 in molecule.smi (3047/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3289943 in molecule.smi (3048/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290187 in molecule.smi (3049/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290188 in molecule.smi (3050/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290189 in molecule.smi (3051/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290190 in molecule.smi (3052/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290192 in molecule.smi (3054/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290191 in molecule.smi (3053/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290193 in molecule.smi (3055/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290195 in molecule.smi (3057/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290194 in molecule.smi (3056/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3290196 in molecule.smi (3058/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL40275 in molecule.smi (3059/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL385181 in molecule.smi (3060/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL32778 in molecule.smi (3061/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3360486 in molecule.smi (3062/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3360487 in molecule.smi (3063/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3353039 in molecule.smi (3064/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3353040 in molecule.smi (3065/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3353041 in molecule.smi (3066/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3353042 in molecule.smi (3067/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3353566 in molecule.smi (3068/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3353567 in molecule.smi (3069/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3353568 in molecule.smi (3070/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323068 in molecule.smi (3072/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3361270 in molecule.smi (3071/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323065 in molecule.smi (3073/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323062 in molecule.smi (3074/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323059 in molecule.smi (3075/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323056 in molecule.smi (3076/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323053 in molecule.smi (3077/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323051 in molecule.smi (3078/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323049 in molecule.smi (3079/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323046 in molecule.smi (3080/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323043 in molecule.smi (3081/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323042 in molecule.smi (3082/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323039 in molecule.smi (3083/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323036 in molecule.smi (3084/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3323035 in molecule.smi (3085/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322157 in molecule.smi (3086/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322140 in molecule.smi (3087/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322141 in molecule.smi (3088/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322142 in molecule.smi (3089/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322158 in molecule.smi (3090/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322159 in molecule.smi (3091/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322160 in molecule.smi (3092/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322161 in molecule.smi (3093/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322162 in molecule.smi (3094/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322155 in molecule.smi (3095/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322156 in molecule.smi (3096/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3313966 in molecule.smi (3097/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1134 in molecule.smi (3098/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322231 in molecule.smi (3100/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1196204 in molecule.smi (3099/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322233 in molecule.smi (3102/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322234 in molecule.smi (3101/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3322232 in molecule.smi (3103/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL278020 in molecule.smi (3104/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3310703 in molecule.smi (3105/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3360758 in molecule.smi (3106/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3310705 in molecule.smi (3107/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3360757 in molecule.smi (3109/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3310704 in molecule.smi (3108/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3310697 in molecule.smi (3111/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3310706 in molecule.smi (3110/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3318018 in molecule.smi (3113/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3310699 in molecule.smi (3112/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2391486 in molecule.smi (3115/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3318017 in molecule.smi (3114/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL276473 in molecule.smi (3116/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2158994 in molecule.smi (3117/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338992 in molecule.smi (3119/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338991 in molecule.smi (3118/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338994 in molecule.smi (3121/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338993 in molecule.smi (3120/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338995 in molecule.smi (3123/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3337471 in molecule.smi (3122/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338997 in molecule.smi (3125/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338996 in molecule.smi (3124/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338998 in molecule.smi (3126/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338999 in molecule.smi (3127/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339000 in molecule.smi (3128/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339001 in molecule.smi (3129/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339002 in molecule.smi (3130/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339003 in molecule.smi (3131/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339004 in molecule.smi (3132/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339005 in molecule.smi (3133/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339006 in molecule.smi (3134/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339007 in molecule.smi (3135/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3339008 in molecule.smi (3136/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3355581 in molecule.smi (3137/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3355580 in molecule.smi (3138/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3355579 in molecule.smi (3139/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL151763 in molecule.smi (3140/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335072 in molecule.smi (3141/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335071 in molecule.smi (3142/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335070 in molecule.smi (3143/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3334506 in molecule.smi (3144/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335068 in molecule.smi (3146/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335069 in molecule.smi (3145/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335066 in molecule.smi (3148/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335067 in molecule.smi (3147/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335064 in molecule.smi (3150/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335065 in molecule.smi (3149/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335062 in molecule.smi (3152/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335063 in molecule.smi (3151/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335061 in molecule.smi (3153/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335060 in molecule.smi (3154/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335059 in molecule.smi (3155/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335058 in molecule.smi (3156/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335057 in molecule.smi (3157/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335056 in molecule.smi (3158/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335055 in molecule.smi (3159/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335054 in molecule.smi (3160/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335053 in molecule.smi (3161/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335052 in molecule.smi (3162/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335051 in molecule.smi (3163/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335050 in molecule.smi (3164/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335049 in molecule.smi (3165/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335048 in molecule.smi (3166/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335047 in molecule.smi (3167/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335046 in molecule.smi (3168/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335032 in molecule.smi (3169/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335031 in molecule.smi (3170/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335030 in molecule.smi (3171/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335029 in molecule.smi (3172/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335028 in molecule.smi (3173/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335027 in molecule.smi (3174/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335026 in molecule.smi (3175/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335025 in molecule.smi (3176/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335024 in molecule.smi (3177/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335023 in molecule.smi (3178/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335022 in molecule.smi (3179/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335021 in molecule.smi (3180/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335020 in molecule.smi (3181/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335019 in molecule.smi (3182/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335017 in molecule.smi (3184/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3335018 in molecule.smi (3183/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343708 in molecule.smi (3186/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343705 in molecule.smi (3185/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343712 in molecule.smi (3188/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343711 in molecule.smi (3187/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343714 in molecule.smi (3190/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343713 in molecule.smi (3189/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3355594 in molecule.smi (3191/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338389 in molecule.smi (3192/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338388 in molecule.smi (3193/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338387 in molecule.smi (3194/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3338386 in molecule.smi (3195/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343884 in molecule.smi (3196/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343885 in molecule.smi (3197/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343920 in molecule.smi (3198/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343922 in molecule.smi (3199/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343882 in molecule.smi (3200/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343923 in molecule.smi (3201/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343925 in molecule.smi (3203/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343924 in molecule.smi (3202/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343927 in molecule.smi (3205/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343926 in molecule.smi (3204/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343929 in molecule.smi (3207/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343928 in molecule.smi (3206/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343931 in molecule.smi (3209/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343930 in molecule.smi (3208/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356528 in molecule.smi (3211/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3343932 in molecule.smi (3210/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356529 in molecule.smi (3212/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356531 in molecule.smi (3214/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356530 in molecule.smi (3213/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356533 in molecule.smi (3216/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356532 in molecule.smi (3215/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356535 in molecule.smi (3218/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356534 in molecule.smi (3217/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356537 in molecule.smi (3220/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356536 in molecule.smi (3219/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356539 in molecule.smi (3222/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356538 in molecule.smi (3221/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356950 in molecule.smi (3224/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356540 in molecule.smi (3223/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356951 in molecule.smi (3225/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356953 in molecule.smi (3227/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356952 in molecule.smi (3226/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3356954 in molecule.smi (3228/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3393675 in molecule.smi (3229/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3393674 in molecule.smi (3230/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3393673 in molecule.smi (3231/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403878 in molecule.smi (3232/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403877 in molecule.smi (3233/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3400187 in molecule.smi (3234/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403874 in molecule.smi (3235/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402707 in molecule.smi (3236/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402708 in molecule.smi (3237/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402709 in molecule.smi (3238/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402710 in molecule.smi (3239/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402712 in molecule.smi (3240/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402713 in molecule.smi (3241/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402714 in molecule.smi (3242/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402715 in molecule.smi (3243/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402717 in molecule.smi (3244/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402718 in molecule.smi (3245/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402719 in molecule.smi (3246/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3402720 in molecule.smi (3247/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403305 in molecule.smi (3248/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403307 in molecule.smi (3250/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403306 in molecule.smi (3249/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403309 in molecule.smi (3252/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403308 in molecule.smi (3251/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403311 in molecule.smi (3254/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403310 in molecule.smi (3253/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403312 in molecule.smi (3255/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403314 in molecule.smi (3257/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403313 in molecule.smi (3256/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403315 in molecule.smi (3258/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3403316 in molecule.smi (3259/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3407587 in molecule.smi (3260/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3407586 in molecule.smi (3261/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3407585 in molecule.smi (3262/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3407584 in molecule.smi (3263/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3407583 in molecule.smi (3264/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3407582 in molecule.smi (3265/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3407581 in molecule.smi (3266/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3407591 in molecule.smi (3267/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3410957 in molecule.smi (3268/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3410956 in molecule.smi (3269/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3410955 in molecule.smi (3270/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3410954 in molecule.smi (3271/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3410953 in molecule.smi (3272/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3410952 in molecule.smi (3273/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3410951 in molecule.smi (3274/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417009 in molecule.smi (3275/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL85251 in molecule.smi (3276/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3414597 in molecule.smi (3277/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3416996 in molecule.smi (3279/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3416995 in molecule.smi (3278/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3416998 in molecule.smi (3281/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3416997 in molecule.smi (3280/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417000 in molecule.smi (3283/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3416999 in molecule.smi (3282/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417002 in molecule.smi (3285/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417001 in molecule.smi (3284/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417004 in molecule.smi (3287/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417003 in molecule.smi (3286/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417006 in molecule.smi (3288/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417008 in molecule.smi (3289/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415643 in molecule.smi (3290/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415558 in molecule.smi (3291/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415559 in molecule.smi (3292/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415560 in molecule.smi (3293/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415563 in molecule.smi (3295/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415561 in molecule.smi (3294/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415564 in molecule.smi (3296/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415566 in molecule.smi (3298/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415565 in molecule.smi (3297/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415568 in molecule.smi (3299/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415570 in molecule.smi (3301/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415569 in molecule.smi (3300/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415573 in molecule.smi (3302/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415574 in molecule.smi (3303/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415575 in molecule.smi (3304/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415576 in molecule.smi (3305/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415578 in molecule.smi (3306/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415579 in molecule.smi (3307/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415580 in molecule.smi (3308/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3415581 in molecule.smi (3309/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417300 in molecule.smi (3310/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3417299 in molecule.smi (3311/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577505 in molecule.smi (3312/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577508 in molecule.smi (3313/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577509 in molecule.smi (3314/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577510 in molecule.smi (3315/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577511 in molecule.smi (3316/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577517 in molecule.smi (3317/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577520 in molecule.smi (3318/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577522 in molecule.smi (3319/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3359895 in molecule.smi (3321/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3577524 in molecule.smi (3320/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582200 in molecule.smi (3322/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582202 in molecule.smi (3324/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582201 in molecule.smi (3323/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582204 in molecule.smi (3326/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582203 in molecule.smi (3325/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582206 in molecule.smi (3328/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582205 in molecule.smi (3327/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582208 in molecule.smi (3330/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582207 in molecule.smi (3329/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582210 in molecule.smi (3332/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582209 in molecule.smi (3331/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582212 in molecule.smi (3334/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582211 in molecule.smi (3333/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582213 in molecule.smi (3335/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582214 in molecule.smi (3336/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582215 in molecule.smi (3337/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582218 in molecule.smi (3339/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582216 in molecule.smi (3338/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582224 in molecule.smi (3341/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582223 in molecule.smi (3340/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582226 in molecule.smi (3343/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582225 in molecule.smi (3342/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582228 in molecule.smi (3345/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582227 in molecule.smi (3344/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582230 in molecule.smi (3347/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582229 in molecule.smi (3346/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582231 in molecule.smi (3348/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3582232 in molecule.smi (3349/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3581580 in molecule.smi (3350/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3581576 in molecule.smi (3351/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3581573 in molecule.smi (3352/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3581572 in molecule.smi (3353/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3585374 in molecule.smi (3354/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586574 in molecule.smi (3356/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3585375 in molecule.smi (3355/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586576 in molecule.smi (3357/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586577 in molecule.smi (3358/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586582 in molecule.smi (3359/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586583 in molecule.smi (3360/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586592 in molecule.smi (3361/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586593 in molecule.smi (3362/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586594 in molecule.smi (3363/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586595 in molecule.smi (3364/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586600 in molecule.smi (3365/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586602 in molecule.smi (3366/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586604 in molecule.smi (3367/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586605 in molecule.smi (3368/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586608 in molecule.smi (3369/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586610 in molecule.smi (3370/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586614 in molecule.smi (3371/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586196 in molecule.smi (3372/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586197 in molecule.smi (3373/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586198 in molecule.smi (3374/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586199 in molecule.smi (3375/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586201 in molecule.smi (3377/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586200 in molecule.smi (3376/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586202 in molecule.smi (3378/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL506258 in molecule.smi (3380/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586203 in molecule.smi (3379/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586205 in molecule.smi (3382/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3586204 in molecule.smi (3381/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3586206 in molecule.smi (3383/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3586207 in molecule.smi (3384/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL295124 in molecule.smi (3385/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585777 in molecule.smi (3386/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585776 in molecule.smi (3387/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585775 in molecule.smi (3388/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585778 in molecule.smi (3389/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585779 in molecule.smi (3390/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585780 in molecule.smi (3391/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585781 in molecule.smi (3392/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585782 in molecule.smi (3393/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585783 in molecule.smi (3394/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3585784 in molecule.smi (3395/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597939 in molecule.smi (3396/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597941 in molecule.smi (3397/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597942 in molecule.smi (3398/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597946 in molecule.smi (3400/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597944 in molecule.smi (3399/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597948 in molecule.smi (3401/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597548 in molecule.smi (3403/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597556 in molecule.smi (3402/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597068 in molecule.smi (3404/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597067 in molecule.smi (3405/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597064 in molecule.smi (3407/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3597065 in molecule.smi (3406/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597063 in molecule.smi (3408/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597062 in molecule.smi (3409/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597061 in molecule.smi (3410/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597060 in molecule.smi (3411/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597059 in molecule.smi (3412/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597058 in molecule.smi (3413/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597057 in molecule.smi (3414/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597056 in molecule.smi (3415/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597055 in molecule.smi (3416/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597054 in molecule.smi (3417/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597010 in molecule.smi (3418/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597009 in molecule.smi (3419/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597008 in molecule.smi (3420/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597007 in molecule.smi (3421/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597005 in molecule.smi (3423/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597006 in molecule.smi (3422/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597003 in molecule.smi (3425/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597004 in molecule.smi (3424/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597001 in molecule.smi (3427/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597002 in molecule.smi (3426/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3600551 in molecule.smi (3429/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3597000 in molecule.smi (3428/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3600553 in molecule.smi (3431/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3600552 in molecule.smi (3430/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3600554 in molecule.smi (3432/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3600555 in molecule.smi (3433/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3600556 in molecule.smi (3434/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605437 in molecule.smi (3435/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605436 in molecule.smi (3436/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605434 in molecule.smi (3437/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605433 in molecule.smi (3438/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605432 in molecule.smi (3439/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605431 in molecule.smi (3440/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605430 in molecule.smi (3441/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605428 in molecule.smi (3442/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605426 in molecule.smi (3443/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605425 in molecule.smi (3444/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605424 in molecule.smi (3445/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605423 in molecule.smi (3446/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605422 in molecule.smi (3447/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605419 in molecule.smi (3448/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605418 in molecule.smi (3449/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605316 in molecule.smi (3450/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605314 in molecule.smi (3451/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605313 in molecule.smi (3452/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605310 in molecule.smi (3453/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605309 in molecule.smi (3454/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3605308 in molecule.smi (3455/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3604192 in molecule.smi (3456/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3604193 in molecule.smi (3457/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3604194 in molecule.smi (3458/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3604195 in molecule.smi (3459/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3604196 in molecule.smi (3460/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3604197 in molecule.smi (3461/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3604198 in molecule.smi (3462/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3604199 in molecule.smi (3463/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3621335 in molecule.smi (3464/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3621334 in molecule.smi (3465/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3621333 in molecule.smi (3466/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3621332 in molecule.smi (3467/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623558 in molecule.smi (3469/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3621322 in molecule.smi (3468/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623557 in molecule.smi (3470/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623556 in molecule.smi (3471/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623555 in molecule.smi (3472/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623554 in molecule.smi (3473/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623553 in molecule.smi (3474/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623552 in molecule.smi (3475/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623551 in molecule.smi (3476/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623550 in molecule.smi (3477/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623549 in molecule.smi (3478/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623548 in molecule.smi (3479/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL89354 in molecule.smi (3480/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3137700 in molecule.smi (3481/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL167911 in molecule.smi (3482/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL446060 in molecule.smi (3483/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623563 in molecule.smi (3484/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623562 in molecule.smi (3485/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623561 in molecule.smi (3486/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623560 in molecule.smi (3487/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623559 in molecule.smi (3488/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623567 in molecule.smi (3489/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623566 in molecule.smi (3490/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623565 in molecule.smi (3491/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3623564 in molecule.smi (3492/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628053 in molecule.smi (3493/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628054 in molecule.smi (3494/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628055 in molecule.smi (3495/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628056 in molecule.smi (3496/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628057 in molecule.smi (3497/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628058 in molecule.smi (3498/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628059 in molecule.smi (3499/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628061 in molecule.smi (3501/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628060 in molecule.smi (3500/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628063 in molecule.smi (3503/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628062 in molecule.smi (3502/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628065 in molecule.smi (3505/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628064 in molecule.smi (3504/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628067 in molecule.smi (3507/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628066 in molecule.smi (3506/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628183 in molecule.smi (3508/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628184 in molecule.smi (3509/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628185 in molecule.smi (3510/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3628186 in molecule.smi (3511/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632858 in molecule.smi (3512/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632857 in molecule.smi (3513/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632856 in molecule.smi (3514/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632855 in molecule.smi (3515/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632853 in molecule.smi (3517/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632854 in molecule.smi (3516/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632846 in molecule.smi (3519/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632852 in molecule.smi (3518/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632847 in molecule.smi (3520/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632626 in molecule.smi (3521/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632848 in molecule.smi (3522/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632849 in molecule.smi (3523/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632850 in molecule.smi (3524/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632851 in molecule.smi (3525/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632987 in molecule.smi (3526/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632988 in molecule.smi (3527/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632989 in molecule.smi (3528/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632991 in molecule.smi (3530/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632990 in molecule.smi (3529/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632992 in molecule.smi (3531/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632993 in molecule.smi (3532/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL153 in molecule.smi (3534/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3632994 in molecule.smi (3533/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642057 in molecule.smi (3535/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642053 in molecule.smi (3537/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642042 in molecule.smi (3536/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642043 in molecule.smi (3538/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642045 in molecule.smi (3539/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642054 in molecule.smi (3540/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642047 in molecule.smi (3541/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642049 in molecule.smi (3542/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642041 in molecule.smi (3543/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642046 in molecule.smi (3544/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642050 in molecule.smi (3545/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642052 in molecule.smi (3546/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642055 in molecule.smi (3547/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642044 in molecule.smi (3548/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642051 in molecule.smi (3549/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642040 in molecule.smi (3550/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642048 in molecule.smi (3551/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3642056 in molecule.smi (3552/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3736339 in molecule.smi (3553/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3735606 in molecule.smi (3554/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3734787 in molecule.smi (3555/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3735042 in molecule.smi (3556/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL2179375 in molecule.smi (3557/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3401159 in molecule.smi (3558/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752974 in molecule.smi (3559/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752232 in molecule.smi (3560/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754631 in molecule.smi (3561/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754448 in molecule.smi (3562/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752908 in molecule.smi (3563/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754585 in molecule.smi (3564/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754622 in molecule.smi (3565/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752710 in molecule.smi (3566/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL189886 in molecule.smi (3567/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754480 in molecule.smi (3568/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754739 in molecule.smi (3569/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754146 in molecule.smi (3571/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752926 in molecule.smi (3570/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752356 in molecule.smi (3573/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3751941 in molecule.smi (3572/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752543 in molecule.smi (3575/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752969 in molecule.smi (3574/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3753405 in molecule.smi (3577/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752467 in molecule.smi (3576/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754694 in molecule.smi (3579/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754341 in molecule.smi (3578/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754778 in molecule.smi (3581/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3753957 in molecule.smi (3580/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3753360 in molecule.smi (3583/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752384 in molecule.smi (3582/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754005 in molecule.smi (3585/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754672 in molecule.smi (3584/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3751866 in molecule.smi (3587/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752685 in molecule.smi (3586/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3754291 in molecule.smi (3588/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3753850 in molecule.smi (3590/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752119 in molecule.smi (3589/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3753706 in molecule.smi (3592/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3753508 in molecule.smi (3591/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752555 in molecule.smi (3594/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752451 in molecule.smi (3593/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3752227 in molecule.smi (3595/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3758282 in molecule.smi (3597/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3759090 in molecule.smi (3596/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL395280 in molecule.smi (3599/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3759013 in molecule.smi (3598/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764433 in molecule.smi (3600/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764714 in molecule.smi (3602/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764900 in molecule.smi (3601/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764065 in molecule.smi (3604/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763417 in molecule.smi (3603/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764488 in molecule.smi (3605/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3765098 in molecule.smi (3607/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763832 in molecule.smi (3606/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763973 in molecule.smi (3608/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764376 in molecule.smi (3610/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763232 in molecule.smi (3609/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3765476 in molecule.smi (3612/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763609 in molecule.smi (3611/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763820 in molecule.smi (3613/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3765697 in molecule.smi (3614/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763482 in molecule.smi (3616/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3765569 in molecule.smi (3615/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3765093 in molecule.smi (3617/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764100 in molecule.smi (3618/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3765496 in molecule.smi (3620/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764679 in molecule.smi (3619/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763778 in molecule.smi (3621/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763203 in molecule.smi (3622/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764305 in molecule.smi (3624/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3765162 in molecule.smi (3623/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764609 in molecule.smi (3626/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3765293 in molecule.smi (3625/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3763535 in molecule.smi (3628/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764762 in molecule.smi (3627/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3769555 in molecule.smi (3630/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3764211 in molecule.smi (3629/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770203 in molecule.smi (3632/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3769537 in molecule.smi (3631/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770803 in molecule.smi (3634/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770577 in molecule.smi (3633/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3769862 in molecule.smi (3636/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770479 in molecule.smi (3635/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3769833 in molecule.smi (3638/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770978 in molecule.smi (3637/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3769576 in molecule.smi (3639/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3769811 in molecule.smi (3641/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3771233 in molecule.smi (3640/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3769834 in molecule.smi (3643/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770569 in molecule.smi (3642/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770071 in molecule.smi (3644/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770206 in molecule.smi (3645/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1801816 in molecule.smi (3646/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770866 in molecule.smi (3647/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770516 in molecule.smi (3648/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1801815 in molecule.smi (3649/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1411769 in molecule.smi (3650/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3770356 in molecule.smi (3651/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1327885 in molecule.smi (3652/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL239618 in molecule.smi (3653/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL240047 in molecule.smi (3654/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL394753 in molecule.smi (3655/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL239400 in molecule.smi (3656/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL828 in molecule.smi (3657/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3781564 in molecule.smi (3658/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3780448 in molecule.smi (3659/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3780131 in molecule.smi (3660/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3787116 in molecule.smi (3661/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785861 in molecule.smi (3662/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786544 in molecule.smi (3663/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3787307 in molecule.smi (3664/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786666 in molecule.smi (3665/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785481 in molecule.smi (3666/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786655 in molecule.smi (3667/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785526 in molecule.smi (3668/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786843 in molecule.smi (3669/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786447 in molecule.smi (3670/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3787666 in molecule.smi (3671/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785229 in molecule.smi (3672/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785187 in molecule.smi (3673/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785803 in molecule.smi (3674/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786323 in molecule.smi (3675/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786505 in molecule.smi (3677/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786589 in molecule.smi (3676/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785808 in molecule.smi (3679/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785644 in molecule.smi (3678/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786651 in molecule.smi (3680/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3787502 in molecule.smi (3682/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786516 in molecule.smi (3681/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3787223 in molecule.smi (3684/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785269 in molecule.smi (3683/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786937 in molecule.smi (3686/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786448 in molecule.smi (3685/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785391 in molecule.smi (3687/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3785207 in molecule.smi (3688/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786873 in molecule.smi (3689/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786442 in molecule.smi (3690/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3786719 in molecule.smi (3691/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3809337 in molecule.smi (3692/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1929043 in molecule.smi (3693/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL355160 in molecule.smi (3694/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818415 in molecule.smi (3695/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819155 in molecule.smi (3696/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818230 in molecule.smi (3697/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818616 in molecule.smi (3698/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819646 in molecule.smi (3699/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL168938 in molecule.smi (3700/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819220 in molecule.smi (3701/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818167 in molecule.smi (3702/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818801 in molecule.smi (3704/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818084 in molecule.smi (3703/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819113 in molecule.smi (3706/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819531 in molecule.smi (3705/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819574 in molecule.smi (3707/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819247 in molecule.smi (3708/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818918 in molecule.smi (3709/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819024 in molecule.smi (3710/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818374 in molecule.smi (3711/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL524100 in molecule.smi (3712/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL489354 in molecule.smi (3713/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1254269 in molecule.smi (3714/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819036 in molecule.smi (3715/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL535 in molecule.smi (3716/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL477772 in molecule.smi (3717/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818089 in molecule.smi (3718/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818086 in molecule.smi (3719/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819231 in molecule.smi (3720/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819320 in molecule.smi (3721/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818992 in molecule.smi (3722/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3817981 in molecule.smi (3723/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819548 in molecule.smi (3724/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818689 in molecule.smi (3726/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819383 in molecule.smi (3725/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3819083 in molecule.smi (3728/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818512 in molecule.smi (3727/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818990 in molecule.smi (3730/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818332 in molecule.smi (3729/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818250 in molecule.smi (3732/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3818782 in molecule.smi (3731/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3824239 in molecule.smi (3734/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3822559 in molecule.smi (3733/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3823464 in molecule.smi (3736/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3823317 in molecule.smi (3735/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3822670 in molecule.smi (3738/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3823538 in molecule.smi (3737/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3824057 in molecule.smi (3740/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3822790 in molecule.smi (3739/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3822890 in molecule.smi (3742/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3824362 in molecule.smi (3741/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3823197 in molecule.smi (3744/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3823578 in molecule.smi (3743/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3824248 in molecule.smi (3745/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828259 in molecule.smi (3746/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827734 in molecule.smi (3747/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827064 in molecule.smi (3748/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828631 in molecule.smi (3749/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827589 in molecule.smi (3750/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828679 in molecule.smi (3751/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828028 in molecule.smi (3753/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827011 in molecule.smi (3752/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827624 in molecule.smi (3754/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827449 in molecule.smi (3756/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827347 in molecule.smi (3755/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828273 in molecule.smi (3757/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828739 in molecule.smi (3758/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828644 in molecule.smi (3759/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827856 in molecule.smi (3760/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827058 in molecule.smi (3761/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827189 in molecule.smi (3762/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL440526 in molecule.smi (3763/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827288 in molecule.smi (3764/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827432 in molecule.smi (3765/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828293 in molecule.smi (3766/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828693 in molecule.smi (3767/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827610 in molecule.smi (3768/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827044 in molecule.smi (3769/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828054 in molecule.smi (3770/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827220 in molecule.smi (3771/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828696 in molecule.smi (3772/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827284 in molecule.smi (3773/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827950 in molecule.smi (3774/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3826998 in molecule.smi (3776/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828281 in molecule.smi (3775/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827765 in molecule.smi (3778/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828443 in molecule.smi (3777/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828586 in molecule.smi (3779/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828385 in molecule.smi (3780/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3828381 in molecule.smi (3781/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3827575 in molecule.smi (3782/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3978533 in molecule.smi (3784/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3949439 in molecule.smi (3783/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3945872 in molecule.smi (3786/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3919086 in molecule.smi (3785/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3936989 in molecule.smi (3788/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3917990 in molecule.smi (3787/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3892044 in molecule.smi (3790/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3965783 in molecule.smi (3789/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3905695 in molecule.smi (3792/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3916769 in molecule.smi (3791/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3892118 in molecule.smi (3794/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3931599 in molecule.smi (3793/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3901082 in molecule.smi (3796/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3961103 in molecule.smi (3795/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3910142 in molecule.smi (3798/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3972214 in molecule.smi (3797/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL972 in molecule.smi (3800/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL8706 in molecule.smi (3799/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3960962 in molecule.smi (3802/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3291019 in molecule.smi (3801/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3931517 in molecule.smi (3804/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1903032 in molecule.smi (3803/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3969241 in molecule.smi (3805/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1485276 in molecule.smi (3807/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3939698 in molecule.smi (3806/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3926757 in molecule.smi (3809/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL577016 in molecule.smi (3808/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1459580 in molecule.smi (3811/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3965046 in molecule.smi (3810/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3950130 in molecule.smi (3813/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3957099 in molecule.smi (3812/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3921061 in molecule.smi (3815/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL611941 in molecule.smi (3814/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL353468 in molecule.smi (3817/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3948367 in molecule.smi (3816/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL354848 in molecule.smi (3819/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL170946 in molecule.smi (3818/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3927363 in molecule.smi (3821/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3943450 in molecule.smi (3820/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3933395 in molecule.smi (3823/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3985059 in molecule.smi (3822/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3960861 in molecule.smi (3824/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3926911 in molecule.smi (3825/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3890758 in molecule.smi (3826/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3961494 in molecule.smi (3827/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3892502 in molecule.smi (3828/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL145361 in molecule.smi (3829/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL435071 in molecule.smi (3830/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL171048 in molecule.smi (3831/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3910513 in molecule.smi (3832/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3891369 in molecule.smi (3833/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3919441 in molecule.smi (3834/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3900401 in molecule.smi (3835/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3928343 in molecule.smi (3836/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3944652 in molecule.smi (3837/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3973337 in molecule.smi (3838/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3889713 in molecule.smi (3839/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3889625 in molecule.smi (3840/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3934564 in molecule.smi (3841/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3950063 in molecule.smi (3842/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3984034 in molecule.smi (3843/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3955393 in molecule.smi (3844/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3976003 in molecule.smi (3845/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3928840 in molecule.smi (3846/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3983017 in molecule.smi (3847/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3901794 in molecule.smi (3848/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3972865 in molecule.smi (3849/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3910830 in molecule.smi (3850/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3945423 in molecule.smi (3851/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3930722 in molecule.smi (3852/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3958208 in molecule.smi (3853/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3921785 in molecule.smi (3854/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3948489 in molecule.smi (3855/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3884618 in molecule.smi (3857/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3884988 in molecule.smi (3856/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3885186 in molecule.smi (3859/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3884858 in molecule.smi (3858/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3883432 in molecule.smi (3861/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3884690 in molecule.smi (3860/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3919289 in molecule.smi (3863/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3971112 in molecule.smi (3862/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3304357 in molecule.smi (3865/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3922423 in molecule.smi (3864/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3304306 in molecule.smi (3866/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4113560 in molecule.smi (3867/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4109726 in molecule.smi (3868/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3303094 in molecule.smi (3869/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3304241 in molecule.smi (3870/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3304178 in molecule.smi (3871/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4112162 in molecule.smi (3872/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3892148 in molecule.smi (3873/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3937964 in molecule.smi (3874/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3910025 in molecule.smi (3875/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3952144 in molecule.smi (3876/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3900968 in molecule.smi (3877/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3947803 in molecule.smi (3878/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3985136 in molecule.smi (3879/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3959939 in molecule.smi (3880/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3960964 in molecule.smi (3881/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3933508 in molecule.smi (3882/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3985662 in molecule.smi (3883/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3939015 in molecule.smi (3884/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3965431 in molecule.smi (3885/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3983878 in molecule.smi (3887/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3981946 in molecule.smi (3886/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3972317 in molecule.smi (3889/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3928459 in molecule.smi (3888/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3941497 in molecule.smi (3891/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3949770 in molecule.smi (3890/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3922471 in molecule.smi (3892/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3937974 in molecule.smi (3893/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3910033 in molecule.smi (3894/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3900977 in molecule.smi (3895/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3895528 in molecule.smi (3896/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3891315 in molecule.smi (3897/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3986650 in molecule.smi (3898/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3944088 in molecule.smi (3899/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3919972 in molecule.smi (3900/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3938676 in molecule.smi (3901/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3896153 in molecule.smi (3903/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3968230 in molecule.smi (3902/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3981703 in molecule.smi (3905/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3920662 in molecule.smi (3904/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4088116 in molecule.smi (3907/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3911730 in molecule.smi (3906/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4093408 in molecule.smi (3908/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4085671 in molecule.smi (3910/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4065799 in molecule.smi (3909/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4103604 in molecule.smi (3911/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4063045 in molecule.smi (3912/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4084714 in molecule.smi (3913/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4086323 in molecule.smi (3914/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4064846 in molecule.smi (3915/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4078463 in molecule.smi (3916/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4067562 in molecule.smi (3918/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4102718 in molecule.smi (3917/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4105158 in molecule.smi (3920/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4094981 in molecule.smi (3919/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4087300 in molecule.smi (3921/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072405 in molecule.smi (3922/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099340 in molecule.smi (3923/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4087978 in molecule.smi (3924/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4059684 in molecule.smi (3925/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4095695 in molecule.smi (3926/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4068340 in molecule.smi (3927/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4069385 in molecule.smi (3928/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4090413 in molecule.smi (3929/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4080105 in molecule.smi (3930/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4098132 in molecule.smi (3931/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4074258 in molecule.smi (3932/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4094761 in molecule.smi (3933/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4075021 in molecule.smi (3934/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4085283 in molecule.smi (3936/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4101703 in molecule.smi (3935/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4093019 in molecule.smi (3938/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4063663 in molecule.smi (3937/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4100736 in molecule.smi (3940/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072258 in molecule.smi (3939/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4062593 in molecule.smi (3942/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4082739 in molecule.smi (3941/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4090559 in molecule.smi (3943/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4085738 in molecule.smi (3945/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4103664 in molecule.smi (3944/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4104551 in molecule.smi (3947/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4095908 in molecule.smi (3946/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4089082 in molecule.smi (3949/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4067497 in molecule.smi (3948/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4090583 in molecule.smi (3950/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4075571 in molecule.smi (3951/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4100760 in molecule.smi (3953/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4094805 in molecule.smi (3952/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4081805 in molecule.smi (3955/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4059887 in molecule.smi (3954/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4102562 in molecule.smi (3957/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4098196 in molecule.smi (3956/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072914 in molecule.smi (3958/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4069184 in molecule.smi (3959/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4060687 in molecule.smi (3960/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4081013 in molecule.smi (3961/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099046 in molecule.smi (3962/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4070380 in molecule.smi (3963/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091317 in molecule.smi (3964/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4061746 in molecule.smi (3965/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4097374 in molecule.smi (3967/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4083524 in molecule.smi (3966/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4105088 in molecule.smi (3969/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4079345 in molecule.smi (3968/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4067481 in molecule.smi (3971/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3262251 in molecule.smi (3970/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4078382 in molecule.smi (3973/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4094911 in molecule.smi (3972/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4086248 in molecule.smi (3975/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4102655 in molecule.smi (3974/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4064773 in molecule.smi (3976/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4061837 in molecule.smi (3977/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4083601 in molecule.smi (3978/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4070462 in molecule.smi (3979/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091385 in molecule.smi (3980/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4100046 in molecule.smi (3981/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4096673 in molecule.smi (3983/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4073193 in molecule.smi (3982/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4060016 in molecule.smi (3985/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4069444 in molecule.smi (3984/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4085114 in molecule.smi (3986/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4098421 in molecule.smi (3987/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4077088 in molecule.smi (3988/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099790 in molecule.smi (3989/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1626455 in molecule.smi (3990/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4095445 in molecule.smi (3991/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL2337271 in molecule.smi (3992/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL215645 in molecule.smi (3993/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4060617 in molecule.smi (3994/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4081795 in molecule.smi (3995/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4066309 in molecule.smi (3996/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4093419 in molecule.smi (3997/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4083174 in molecule.smi (3998/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL521589 in molecule.smi (3999/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4096024 in molecule.smi (4000/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4098455 in molecule.smi (4001/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099598 in molecule.smi (4002/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4062146 in molecule.smi (4003/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4083875 in molecule.smi (4004/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4070769 in molecule.smi (4005/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091651 in molecule.smi (4006/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4092602 in molecule.smi (4007/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4064904 in molecule.smi (4008/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4100338 in molecule.smi (4009/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4073501 in molecule.smi (4010/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4074566 in molecule.smi (4011/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4095032 in molecule.smi (4012/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4060800 in molecule.smi (4013/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4085222 in molecule.smi (4014/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4092048 in molecule.smi (4015/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4061527 in molecule.smi (4016/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4081776 in molecule.smi (4017/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4105085 in molecule.smi (4019/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099794 in molecule.smi (4018/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4083445 in molecule.smi (4020/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4093567 in molecule.smi (4021/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072865 in molecule.smi (4022/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4101303 in molecule.smi (4023/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4076930 in molecule.smi (4024/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4095535 in molecule.smi (4025/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4068149 in molecule.smi (4026/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4092123 in molecule.smi (4027/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4064413 in molecule.smi (4028/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099873 in molecule.smi (4029/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4074062 in molecule.smi (4031/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072999 in molecule.smi (4030/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4094591 in molecule.smi (4032/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4084371 in molecule.smi (4033/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4102333 in molecule.smi (4034/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4066548 in molecule.smi (4035/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4094081 in molecule.smi (4036/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4081915 in molecule.smi (4037/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4071377 in molecule.smi (4039/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4060011 in molecule.smi (4038/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4098418 in molecule.smi (4040/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4077952 in molecule.smi (4042/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4083306 in molecule.smi (4041/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4070182 in molecule.smi (4044/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4076034 in molecule.smi (4043/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091851 in molecule.smi (4045/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4075061 in molecule.smi (4046/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4066365 in molecule.smi (4047/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4093928 in molecule.smi (4048/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4097266 in molecule.smi (4049/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072457 in molecule.smi (4050/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL23838 in molecule.smi (4051/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4060832 in molecule.smi (4052/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4089033 in molecule.smi (4053/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4088091 in molecule.smi (4054/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4066805 in molecule.smi (4055/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4080216 in molecule.smi (4056/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4104459 in molecule.smi (4057/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4093532 in molecule.smi (4059/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072825 in molecule.smi (4058/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4090159 in molecule.smi (4061/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4069096 in molecule.smi (4060/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4097877 in molecule.smi (4063/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4079853 in molecule.smi (4062/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4071803 in molecule.smi (4065/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4098808 in molecule.smi (4064/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4082785 in molecule.smi (4067/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4085482 in molecule.smi (4066/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4101886 in molecule.smi (4069/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072478 in molecule.smi (4068/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4068410 in molecule.smi (4070/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4090842 in molecule.smi (4072/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4095755 in molecule.smi (4071/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4069847 in molecule.smi (4073/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091748 in molecule.smi (4075/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4063984 in molecule.smi (4074/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4072579 in molecule.smi (4076/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4068829 in molecule.smi (4078/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099486 in molecule.smi (4077/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4096126 in molecule.smi (4079/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4081509 in molecule.smi (4081/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4059560 in molecule.smi (4080/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4098703 in molecule.smi (4082/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4095035 in molecule.smi (4084/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4076580 in molecule.smi (4083/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4073287 in molecule.smi (4085/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099391 in molecule.smi (4086/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4084842 in molecule.smi (4087/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4076986 in molecule.smi (4088/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4063583 in molecule.smi (4089/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4082048 in molecule.smi (4090/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4083039 in molecule.smi (4091/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4101018 in molecule.smi (4092/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4070471 in molecule.smi (4093/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1340607 in molecule.smi (4094/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4081932 in molecule.smi (4096/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1482486 in molecule.smi (4095/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4071394 in molecule.smi (4098/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099934 in molecule.smi (4097/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1543212 in molecule.smi (4100/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4092186 in molecule.smi (4099/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4095547 in molecule.smi (4102/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1416246 in molecule.smi (4101/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4087841 in molecule.smi (4104/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4075136 in molecule.smi (4103/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4079963 in molecule.smi (4106/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1301463 in molecule.smi (4105/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4092142 in molecule.smi (4108/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4104206 in molecule.smi (4107/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4064806 in molecule.smi (4110/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL179218 in molecule.smi (4109/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4073401 in molecule.smi (4112/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4100253 in molecule.smi (4111/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL14577 in molecule.smi (4114/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1311140 in molecule.smi (4113/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4068713 in molecule.smi (4116/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL451635 in molecule.smi (4115/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4060058 in molecule.smi (4118/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4088294 in molecule.smi (4117/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4104406 in molecule.smi (4120/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4080917 in molecule.smi (4119/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4100057 in molecule.smi (4122/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4062826 in molecule.smi (4121/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4100639 in molecule.smi (4124/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4073838 in molecule.smi (4123/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4092905 in molecule.smi (4126/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4065242 in molecule.smi (4125/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4076907 in molecule.smi (4128/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091945 in molecule.smi (4127/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4062487 in molecule.smi (4130/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4084189 in molecule.smi (4129/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4061404 in molecule.smi (4131/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4102122 in molecule.smi (4133/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4089550 in molecule.smi (4132/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4064154 in molecule.smi (4135/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4077866 in molecule.smi (4134/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4086639 in molecule.smi (4137/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4085722 in molecule.smi (4136/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4094380 in molecule.smi (4139/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4104534 in molecule.smi (4138/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091001 in molecule.smi (4141/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4066891 in molecule.smi (4140/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4064304 in molecule.smi (4143/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4063109 in molecule.smi (4142/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4080800 in molecule.smi (4144/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4090498 in molecule.smi (4146/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4094837 in molecule.smi (4145/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4104952 in molecule.smi (4148/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4069472 in molecule.smi (4147/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4097249 in molecule.smi (4150/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4080726 in molecule.smi (4149/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4078265 in molecule.smi (4152/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4070057 in molecule.smi (4151/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4067342 in molecule.smi (4154/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4096311 in molecule.smi (4153/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4071110 in molecule.smi (4156/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4088594 in molecule.smi (4155/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4070092 in molecule.smi (4158/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091935 in molecule.smi (4157/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4077169 in molecule.smi (4159/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4075825 in molecule.smi (4161/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4065259 in molecule.smi (4160/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4088659 in molecule.smi (4163/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4075624 in molecule.smi (4162/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4063635 in molecule.smi (4165/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4074993 in molecule.smi (4164/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4083288 in molecule.smi (4166/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4075667 in molecule.smi (4168/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4066908 in molecule.smi (4167/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4069776 in molecule.smi (4170/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4091683 in molecule.smi (4169/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4089264 in molecule.smi (4172/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4096963 in molecule.smi (4171/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425895 in molecule.smi (4174/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL887 in molecule.smi (4173/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425894 in molecule.smi (4175/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425892 in molecule.smi (4177/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425893 in molecule.smi (4176/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1303143 in molecule.smi (4179/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425889 in molecule.smi (4178/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425891 in molecule.smi (4181/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425881 in molecule.smi (4180/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425885 in molecule.smi (4183/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL3425890 in molecule.smi (4182/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4061433 in molecule.smi (4185/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1242180 in molecule.smi (4184/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4070093 in molecule.smi (4187/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4097284 in molecule.smi (4186/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4066392 in molecule.smi (4189/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4093946 in molecule.smi (4188/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4104589 in molecule.smi (4191/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4080358 in molecule.smi (4190/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL597863 in molecule.smi (4192/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4096862 in molecule.smi (4193/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4060972 in molecule.smi (4194/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4089155 in molecule.smi (4195/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4099308 in molecule.smi (4196/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4086152 in molecule.smi (4197/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4065910 in molecule.smi (4198/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4093514 in molecule.smi (4199/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4086383 in molecule.smi (4200/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4064920 in molecule.smi (4201/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4078528 in molecule.smi (4202/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4102810 in molecule.smi (4203/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4067639 in molecule.smi (4204/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4095051 in molecule.smi (4205/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4105221 in molecule.smi (4206/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4087364 in molecule.smi (4207/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4072484 in molecule.smi (4208/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4099404 in molecule.smi (4209/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4065374 in molecule.smi (4210/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4086807 in molecule.smi (4211/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL140 in molecule.smi (4212/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL165 in molecule.smi (4213/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4079599 in molecule.smi (4215/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3425908 in molecule.smi (4214/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4071149 in molecule.smi (4216/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4094833 in molecule.smi (4217/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4067388 in molecule.smi (4218/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4102571 in molecule.smi (4219/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4078305 in molecule.smi (4220/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4064686 in molecule.smi (4221/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4086191 in molecule.smi (4222/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4073273 in molecule.smi (4223/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4093947 in molecule.smi (4224/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4059766 in molecule.smi (4225/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4081699 in molecule.smi (4226/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4076207 in molecule.smi (4227/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4080691 in molecule.smi (4228/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4098654 in molecule.smi (4229/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4068935 in molecule.smi (4230/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4100298 in molecule.smi (4231/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4100407 in molecule.smi (4233/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4092562 in molecule.smi (4232/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4073582 in molecule.smi (4234/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4074655 in molecule.smi (4235/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4100935 in molecule.smi (4237/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL511921 in molecule.smi (4236/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4062800 in molecule.smi (4239/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4082959 in molecule.smi (4238/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4085450 in molecule.smi (4241/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4090751 in molecule.smi (4240/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4068888 in molecule.smi (4243/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4063877 in molecule.smi (4242/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4094543 in molecule.smi (4245/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4077157 in molecule.smi (4244/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4065639 in molecule.smi (4247/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4067881 in molecule.smi (4246/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4128985 in molecule.smi (4249/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4125708 in molecule.smi (4248/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4127747 in molecule.smi (4250/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4129147 in molecule.smi (4251/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4128454 in molecule.smi (4252/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4127071 in molecule.smi (4253/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4130217 in molecule.smi (4254/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4125722 in molecule.smi (4255/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4129007 in molecule.smi (4256/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4129420 in molecule.smi (4257/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4128191 in molecule.smi (4259/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4128040 in molecule.smi (4258/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4126674 in molecule.smi (4261/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4129940 in molecule.smi (4260/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4128061 in molecule.smi (4262/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4163705 in molecule.smi (4263/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4164010 in molecule.smi (4264/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4176598 in molecule.smi (4265/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4172587 in molecule.smi (4266/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4164347 in molecule.smi (4267/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4174514 in molecule.smi (4268/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4166300 in molecule.smi (4269/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL1187434 in molecule.smi (4271/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4174269 in molecule.smi (4270/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4175159 in molecule.smi (4272/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4160912 in molecule.smi (4274/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4164525 in molecule.smi (4273/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4164315 in molecule.smi (4275/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4174963 in molecule.smi (4276/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4167757 in molecule.smi (4277/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4159837 in molecule.smi (4278/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4164387 in molecule.smi (4279/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4165897 in molecule.smi (4280/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4173815 in molecule.smi (4281/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4170372 in molecule.smi (4283/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4162452 in molecule.smi (4282/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4169326 in molecule.smi (4285/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162043 in molecule.smi (4284/4695). Average speed: 0.25 s/mol.\n", + "Processing CHEMBL4177164 in molecule.smi (4286/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168790 in molecule.smi (4288/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160856 in molecule.smi (4287/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4167958 in molecule.smi (4289/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL469638 in molecule.smi (4290/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL586091 in molecule.smi (4291/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1172893 in molecule.smi (4292/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4172271 in molecule.smi (4293/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4163781 in molecule.smi (4295/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4172720 in molecule.smi (4294/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4175914 in molecule.smi (4297/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4165299 in molecule.smi (4296/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4172510 in molecule.smi (4299/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4161860 in molecule.smi (4298/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168710 in molecule.smi (4301/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164186 in molecule.smi (4300/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164524 in molecule.smi (4303/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160790 in molecule.smi (4302/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168617 in molecule.smi (4305/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173258 in molecule.smi (4304/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL462946 in molecule.smi (4307/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160694 in molecule.smi (4306/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4172401 in molecule.smi (4309/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL553245 in molecule.smi (4308/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL1171719 in molecule.smi (4310/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4176125 in molecule.smi (4312/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162070 in molecule.smi (4311/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL2314746 in molecule.smi (4314/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4165513 in molecule.smi (4313/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168934 in molecule.smi (4315/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL453019 in molecule.smi (4317/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164418 in molecule.smi (4316/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL465678 in molecule.smi (4319/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173190 in molecule.smi (4318/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4163761 in molecule.smi (4321/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4171637 in molecule.smi (4320/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4175494 in molecule.smi (4323/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164862 in molecule.smi (4322/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168299 in molecule.smi (4324/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160394 in molecule.smi (4325/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4165471 in molecule.smi (4326/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173389 in molecule.smi (4327/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4170793 in molecule.smi (4328/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160151 in molecule.smi (4329/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4167398 in molecule.smi (4330/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4175274 in molecule.smi (4331/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4163678 in molecule.smi (4332/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4175003 in molecule.smi (4333/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4167127 in molecule.smi (4334/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4159880 in molecule.smi (4335/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4170530 in molecule.smi (4336/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164981 in molecule.smi (4337/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4172883 in molecule.smi (4338/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4166464 in molecule.smi (4339/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4174372 in molecule.smi (4340/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4163016 in molecule.smi (4341/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4170940 in molecule.smi (4342/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173313 in molecule.smi (4343/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162617 in molecule.smi (4344/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4169887 in molecule.smi (4345/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4159243 in molecule.smi (4346/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173902 in molecule.smi (4347/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4165973 in molecule.smi (4348/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4165562 in molecule.smi (4349/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4176179 in molecule.smi (4350/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162121 in molecule.smi (4351/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4172797 in molecule.smi (4352/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4172353 in molecule.smi (4353/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168987 in molecule.smi (4355/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173405 in molecule.smi (4354/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160115 in molecule.smi (4357/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4161065 in molecule.smi (4356/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168037 in molecule.smi (4358/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4166513 in molecule.smi (4360/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4177133 in molecule.smi (4359/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4169938 in molecule.smi (4362/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162015 in molecule.smi (4361/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4159705 in molecule.smi (4364/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4170331 in molecule.smi (4363/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4163077 in molecule.smi (4366/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173784 in molecule.smi (4365/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4165327 in molecule.smi (4368/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173239 in molecule.smi (4367/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160310 in molecule.smi (4370/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4171568 in molecule.smi (4369/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4165631 in molecule.smi (4372/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168225 in molecule.smi (4371/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173562 in molecule.smi (4373/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4174452 in molecule.smi (4374/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4166141 in molecule.smi (4376/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160696 in molecule.smi (4375/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4174056 in molecule.smi (4377/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162692 in molecule.smi (4378/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4170614 in molecule.smi (4379/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4172950 in molecule.smi (4380/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162281 in molecule.smi (4381/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4175814 in molecule.smi (4382/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4170921 in molecule.smi (4384/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4167954 in molecule.smi (4383/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164078 in molecule.smi (4386/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162993 in molecule.smi (4385/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4167524 in molecule.smi (4388/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4174729 in molecule.smi (4387/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4159640 in molecule.smi (4390/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4159609 in molecule.smi (4389/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4175175 in molecule.smi (4392/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4167973 in molecule.smi (4391/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4177242 in molecule.smi (4394/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164540 in molecule.smi (4393/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3091687 in molecule.smi (4396/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4169394 in molecule.smi (4395/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4167058 in molecule.smi (4397/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4174290 in molecule.smi (4398/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4159074 in molecule.smi (4399/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4177075 in molecule.smi (4400/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4162999 in molecule.smi (4401/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173704 in molecule.smi (4402/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4161805 in molecule.smi (4403/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4171947 in molecule.smi (4404/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4161343 in molecule.smi (4405/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4171941 in molecule.smi (4406/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4176452 in molecule.smi (4407/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168588 in molecule.smi (4408/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168198 in molecule.smi (4409/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160280 in molecule.smi (4410/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164761 in molecule.smi (4411/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4175384 in molecule.smi (4412/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4166257 in molecule.smi (4413/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4176868 in molecule.smi (4414/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4165100 in molecule.smi (4415/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4173000 in molecule.smi (4416/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168520 in molecule.smi (4417/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4176380 in molecule.smi (4418/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4171284 in molecule.smi (4419/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4163376 in molecule.smi (4420/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4166003 in molecule.smi (4421/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4176610 in molecule.smi (4422/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4171520 in molecule.smi (4423/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4160908 in molecule.smi (4424/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4168179 in molecule.smi (4425/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4176034 in molecule.smi (4426/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4159832 in molecule.smi (4427/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4167753 in molecule.smi (4428/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4174958 in molecule.smi (4429/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4164310 in molecule.smi (4430/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4207758 in molecule.smi (4431/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4207230 in molecule.smi (4432/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4212110 in molecule.smi (4433/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4209728 in molecule.smi (4434/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4214643 in molecule.smi (4435/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4213792 in molecule.smi (4436/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4208866 in molecule.smi (4437/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4218191 in molecule.smi (4438/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4213253 in molecule.smi (4439/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205954 in molecule.smi (4440/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217663 in molecule.smi (4441/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4210316 in molecule.smi (4442/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205425 in molecule.smi (4443/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4214707 in molecule.smi (4444/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4209803 in molecule.smi (4445/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4209518 in molecule.smi (4446/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4214430 in molecule.smi (4447/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205144 in molecule.smi (4448/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4210041 in molecule.smi (4449/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4204315 in molecule.smi (4450/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4208641 in molecule.smi (4451/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4213042 in molecule.smi (4452/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217466 in molecule.smi (4453/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205764 in molecule.smi (4454/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4206041 in molecule.smi (4455/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217755 in molecule.smi (4456/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4210401 in molecule.smi (4457/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205520 in molecule.smi (4458/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4213874 in molecule.smi (4459/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4208961 in molecule.smi (4460/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4218281 in molecule.smi (4461/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4213345 in molecule.smi (4462/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205110 in molecule.smi (4463/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4216807 in molecule.smi (4464/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4218997 in molecule.smi (4465/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4208392 in molecule.smi (4466/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4207876 in molecule.smi (4467/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4214951 in molecule.smi (4468/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4212229 in molecule.smi (4469/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217212 in molecule.smi (4470/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4214755 in molecule.smi (4471/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4203538 in molecule.smi (4472/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4203653 in molecule.smi (4473/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4216806 in molecule.smi (4474/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL3891025 in molecule.smi (4475/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4202749 in molecule.smi (4476/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4218829 in molecule.smi (4477/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4207101 in molecule.smi (4478/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205651 in molecule.smi (4479/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4210517 in molecule.smi (4480/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4210020 in molecule.smi (4481/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4214932 in molecule.smi (4482/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4212275 in molecule.smi (4483/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4207386 in molecule.smi (4484/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217666 in molecule.smi (4485/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4212713 in molecule.smi (4486/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205426 in molecule.smi (4487/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217139 in molecule.smi (4488/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4208869 in molecule.smi (4489/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4203988 in molecule.smi (4490/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217746 in molecule.smi (4491/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4208322 in molecule.smi (4492/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4213147 in molecule.smi (4493/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4209420 in molecule.smi (4494/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4209795 in molecule.smi (4495/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4216066 in molecule.smi (4496/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4203672 in molecule.smi (4497/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4213591 in molecule.smi (4498/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217346 in molecule.smi (4499/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217660 in molecule.smi (4500/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4215154 in molecule.smi (4501/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4210729 in molecule.smi (4502/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4215217 in molecule.smi (4503/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4204901 in molecule.smi (4504/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4214900 in molecule.smi (4505/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4206484 in molecule.smi (4506/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4202784 in molecule.smi (4507/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4209755 in molecule.smi (4508/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4214668 in molecule.smi (4509/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205374 in molecule.smi (4510/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4210274 in molecule.smi (4511/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4217617 in molecule.smi (4512/4695). Average speed: 0.24 s/mol.\n", + "Processing CHEMBL4205910 in molecule.smi (4513/4695). 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Average speed: 0.24 s/mol.\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "2p7rAVy_k_hH", + "colab_type": "code", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 170 + }, + "outputId": "fbd4553a-a474-49bd-afa2-625982aaf1a8" + }, + "source": [ + "! ls -l" + ], + "execution_count": 11, + "outputs": [ + { + "output_type": "stream", + "text": [ + "total 34032\n", + "-rw-r--r-- 1 root root 385924 Jun 9 14:28 acetylcholinesterase_03_bioactivity_data_curated.csv\n", + "-rw-r--r-- 1 root root 8356701 Jun 9 14:49 descriptors_output.csv\n", + "drwxr-xr-x 3 root root 4096 Jun 9 14:27 __MACOSX\n", + "-rw-r--r-- 1 root root 310658 Jun 9 14:29 molecule.smi\n", + "drwxrwxr-x 4 root root 4096 May 30 10:10 PaDEL-Descriptor\n", + "-rw-r--r-- 1 root root 231 Jun 9 14:27 padel.sh\n", + "-rw-r--r-- 1 root root 25768637 Jun 9 14:27 padel.zip\n", + "drwxr-xr-x 1 root root 4096 May 29 18:19 sample_data\n" + ], + "name": "stdout" + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "gUMlPfFrxicj", + "colab_type": "text" + }, + "source": [ + "## **Preparing the X and Y Data Matrices**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "30aa4WP4ZA8M", + "colab_type": "text" + }, + "source": [ + "### **X data matrix**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "3g319qxVl7tY", + "colab_type": "code", + "colab": {} + }, + "source": [ + "df3_X = pd.read_csv('descriptors_output.csv')" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "code", + "metadata": { + "id": "hBp1PTObFQDd", + "colab_type": "code", + "outputId": "70f5dbde-55dc-446f-90e0-6057dcf0ad20", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 439 + } + }, + "source": [ + "df3_X" + ], + "execution_count": 13, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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4695 rows × 881 columns

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" + ], + "text/plain": [ + " PubchemFP0 PubchemFP1 ... PubchemFP879 PubchemFP880\n", + "0 1 1 ... 0 0\n", + "1 1 1 ... 0 0\n", + "2 1 1 ... 0 0\n", + "3 1 1 ... 0 0\n", + "4 1 1 ... 0 0\n", + "... ... ... ... ... ...\n", + "4690 1 1 ... 0 0\n", + "4691 1 1 ... 0 0\n", + "4692 1 1 ... 0 0\n", + "4693 1 1 ... 0 0\n", + "4694 1 1 ... 0 0\n", + "\n", + "[4695 rows x 881 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 14 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "6ePu814KZNBG", + "colab_type": "text" + }, + "source": [ + "## **Y variable**" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "9ssfxFCdr7ua", + "colab_type": "text" + }, + "source": [ + "### **Convert IC50 to pIC50**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "FlhsSEW5FXTG", + "colab_type": "code", + "outputId": "635522b9-62f9-4546-cfdf-6aa66d4094ad", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 221 + } + }, + "source": [ + "df3_Y = df3['pIC50']\n", + "df3_Y" + ], + "execution_count": 31, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": [ + "0 6.124939\n", + "1 7.000000\n", + "2 4.301030\n", + "3 6.522879\n", + "4 6.096910\n", + " ... \n", + "4690 5.612610\n", + "4691 5.595166\n", + "4692 5.419075\n", + "4693 5.460924\n", + "4694 5.555955\n", + "Name: pIC50, Length: 4695, dtype: float64" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 31 + } + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "eET6iZ1Aw3oe", + "colab_type": "text" + }, + "source": [ + "## **Combining X and Y variable**" + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "FRBfBP3QxFJp", + "colab_type": "code", + "outputId": "2a6a3dba-ff09-4cd4-84db-885164ac817e", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 439 + } + }, + "source": [ + "dataset3 = pd.concat([df3_X,df3_Y], axis=1)\n", + "dataset3" + ], + "execution_count": 32, + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/html": [ + "
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4695 rows × 882 columns

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" + ], + "text/plain": [ + " PubchemFP0 PubchemFP1 PubchemFP2 ... PubchemFP879 PubchemFP880 pIC50\n", + "0 1 1 1 ... 0 0 6.124939\n", + "1 1 1 1 ... 0 0 7.000000\n", + "2 1 1 1 ... 0 0 4.301030\n", + "3 1 1 0 ... 0 0 6.522879\n", + "4 1 1 0 ... 0 0 6.096910\n", + "... ... ... ... ... ... ... ...\n", + "4690 1 1 1 ... 0 0 5.612610\n", + "4691 1 1 1 ... 0 0 5.595166\n", + "4692 1 1 1 ... 0 0 5.419075\n", + "4693 1 1 1 ... 0 0 5.460924\n", + "4694 1 1 1 ... 0 0 5.555955\n", + "\n", + "[4695 rows x 882 columns]" + ] + }, + "metadata": { + "tags": [] + }, + "execution_count": 32 + } + ] + }, + { + "cell_type": "code", + "metadata": { + "id": "75npGyvhae0e", + "colab_type": "code", + "colab": {} + }, + "source": [ + "dataset3.to_csv('acetylcholinesterase_06_bioactivity_data_3class_pIC50_aromatase_pubchem_fp.csv', index=False)" + ], + "execution_count": 0, + "outputs": [] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "nFpLoNRHeRa6", + "colab_type": "text" + }, + "source": [ + "# **Let's download the CSV file to your local computer for the Part 3B (Model Building).**" + ] + } + ] +} \ No newline at end of file