1-Descriptor-Generation.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "d1af216e",
   "metadata": {},
   "source": [
    "As the generation details of the **PhysOrg** descriptors is clearly illustrated in the **Supplementary Inforamtion**, this notebook only demonstrate how to generate the other descritors (**OneHot**, **RDKit**, **MF**, **MBTR**, **LMBTR**) used in the benchmark procedure."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d1df9b65",
   "metadata": {},
   "source": [
    "# Load dependecies"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "8973fe86",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:17.836536Z",
     "start_time": "2022-08-22T07:33:17.330190Z"
    }
   },
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import numpy as np\n",
    "import glob\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem,Descriptors\n",
    "from ase.io import read as ASE_read\n",
    "from utils.DescriptorProcess import get_atom_species,maxminscale,process_desc,genOneHot,\\\n",
    "getmorganfp,calc_rdkit_desc,calc_Dscribe_Desc\n",
    "\n",
    "descs = [desc_name[0] for desc_name in Descriptors._descList]"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ba6e848d",
   "metadata": {},
   "source": [
    "# Data Process"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "9e7af5e7",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:19.243619Z",
     "start_time": "2022-08-22T07:33:19.213010Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Biaryl</th>\n",
       "      <th>mole of Biaryl/mmol</th>\n",
       "      <th>Olefin</th>\n",
       "      <th>mole of Olefin/mmol</th>\n",
       "      <th>Product</th>\n",
       "      <th>Catalyst</th>\n",
       "      <th>Catalyst Concentration/%</th>\n",
       "      <th>TDG</th>\n",
       "      <th>TDG Concentration/%</th>\n",
       "      <th>Additive</th>\n",
       "      <th>...</th>\n",
       "      <th>Solvent Ratio</th>\n",
       "      <th>Volume of Solvent/ml</th>\n",
       "      <th>Reaction Time/h</th>\n",
       "      <th>Anode</th>\n",
       "      <th>Cathode</th>\n",
       "      <th>Current(mA)</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>Yield</th>\n",
       "      <th>ee</th>\n",
       "      <th>ddG(kcal/mol)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>O=Cc1ccccc1-c1cccc2ccccc12</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)OCCCC</td>\n",
       "      <td>0.6</td>\n",
       "      <td>CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>10</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>20</td>\n",
       "      <td>CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>14</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>1.5</td>\n",
       "      <td>60</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.99</td>\n",
       "      <td>3.507522</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>O=Cc1ccccc1-c1cccc2ccccc12</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)OCCCC</td>\n",
       "      <td>0.6</td>\n",
       "      <td>CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>10</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>20</td>\n",
       "      <td>CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>14</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>0.0</td>\n",
       "      <td>60</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.99</td>\n",
       "      <td>3.507522</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>O=Cc1ccccc1-c1cccc2ccccc12</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)OCCCC</td>\n",
       "      <td>0.6</td>\n",
       "      <td>CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>5</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>10</td>\n",
       "      <td>CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>14</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>1.5</td>\n",
       "      <td>60</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.99</td>\n",
       "      <td>3.507522</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>O=Cc1ccccc1-c1cccc2ccccc12</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)OCCCC</td>\n",
       "      <td>0.6</td>\n",
       "      <td>CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>5</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>10</td>\n",
       "      <td>CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>14</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>4.0</td>\n",
       "      <td>60</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.99</td>\n",
       "      <td>3.507522</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>O=Cc1ccccc1-c1cccc2ccccc12</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)OCCCC</td>\n",
       "      <td>0.6</td>\n",
       "      <td>CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>10</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>20</td>\n",
       "      <td>CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>14</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>2.0</td>\n",
       "      <td>60</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.99</td>\n",
       "      <td>3.507522</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>122</th>\n",
       "      <td>O=Cc1ccccc1-c1cccc2ccccc12</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=Cc1ccccc1</td>\n",
       "      <td>0.6</td>\n",
       "      <td>O=Cc1ccccc1-c1c(/C=C/c2ccccc2)ccc2ccccc12</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>10</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>20</td>\n",
       "      <td>[Li]OC(C)=O</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>16</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>1.5</td>\n",
       "      <td>60</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.86</td>\n",
       "      <td>1.714028</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>123</th>\n",
       "      <td>O=Cc1ccccc1-c1cccc2ccccc12</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)Oc1ccccc1-c1ccccc1</td>\n",
       "      <td>0.6</td>\n",
       "      <td>O=Cc1ccccc1-c1c(/C=C/C(=O)Oc2ccccc2-c2ccccc2)c...</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>10</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>20</td>\n",
       "      <td>[Li]OC(C)=O</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>20</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>1.0</td>\n",
       "      <td>60</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.97</td>\n",
       "      <td>2.772852</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>124</th>\n",
       "      <td>O=Cc1ccccc1-c1cccc2ccccc12</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)OCC</td>\n",
       "      <td>0.6</td>\n",
       "      <td>CCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>10</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>20</td>\n",
       "      <td>[Li]OC(C)=O</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>16</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>1.5</td>\n",
       "      <td>60</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.96</td>\n",
       "      <td>2.578852</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>125</th>\n",
       "      <td>O=Cc1ccc2ccccc2c1-c1ccccc1</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)OCCCC</td>\n",
       "      <td>0.6</td>\n",
       "      <td>CCCCOC(=O)/C=C/c1ccccc1-c1c(C=O)ccc2ccccc12</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>10</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>20</td>\n",
       "      <td>[Li]OC(C)=O</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>20</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>1.5</td>\n",
       "      <td>60</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.97</td>\n",
       "      <td>2.772852</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>126</th>\n",
       "      <td>Cc1ccccc1-c1cc(F)ccc1C=O</td>\n",
       "      <td>0.2</td>\n",
       "      <td>C=CC(=O)OCCCC</td>\n",
       "      <td>0.6</td>\n",
       "      <td>CCCCOC(=O)/C=C/c1cccc(C)c1-c1cc(F)ccc1C=O</td>\n",
       "      <td>CC(=O)[O-].CC(=O)[O-].[Pd+2]</td>\n",
       "      <td>10</td>\n",
       "      <td>CC(C)(C)[C@H](N)C(=O)O</td>\n",
       "      <td>20</td>\n",
       "      <td>[Li]OC(C)=O</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.5</td>\n",
       "      <td>20</td>\n",
       "      <td>grahite felt</td>\n",
       "      <td>Pt</td>\n",
       "      <td>1.0</td>\n",
       "      <td>60</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.97</td>\n",
       "      <td>2.772852</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>127 rows × 22 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                         Biaryl  mole of Biaryl/mmol  \\\n",
       "0    O=Cc1ccccc1-c1cccc2ccccc12                  0.2   \n",
       "1    O=Cc1ccccc1-c1cccc2ccccc12                  0.2   \n",
       "2    O=Cc1ccccc1-c1cccc2ccccc12                  0.2   \n",
       "3    O=Cc1ccccc1-c1cccc2ccccc12                  0.2   \n",
       "4    O=Cc1ccccc1-c1cccc2ccccc12                  0.2   \n",
       "..                          ...                  ...   \n",
       "122  O=Cc1ccccc1-c1cccc2ccccc12                  0.2   \n",
       "123  O=Cc1ccccc1-c1cccc2ccccc12                  0.2   \n",
       "124  O=Cc1ccccc1-c1cccc2ccccc12                  0.2   \n",
       "125  O=Cc1ccc2ccccc2c1-c1ccccc1                  0.2   \n",
       "126    Cc1ccccc1-c1cc(F)ccc1C=O                  0.2   \n",
       "\n",
       "                         Olefin  mole of Olefin/mmol  \\\n",
       "0                 C=CC(=O)OCCCC                  0.6   \n",
       "1                 C=CC(=O)OCCCC                  0.6   \n",
       "2                 C=CC(=O)OCCCC                  0.6   \n",
       "3                 C=CC(=O)OCCCC                  0.6   \n",
       "4                 C=CC(=O)OCCCC                  0.6   \n",
       "..                          ...                  ...   \n",
       "122                 C=Cc1ccccc1                  0.6   \n",
       "123  C=CC(=O)Oc1ccccc1-c1ccccc1                  0.6   \n",
       "124                 C=CC(=O)OCC                  0.6   \n",
       "125               C=CC(=O)OCCCC                  0.6   \n",
       "126               C=CC(=O)OCCCC                  0.6   \n",
       "\n",
       "                                               Product  \\\n",
       "0            CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O   \n",
       "1            CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O   \n",
       "2            CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O   \n",
       "3            CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O   \n",
       "4            CCCCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O   \n",
       "..                                                 ...   \n",
       "122          O=Cc1ccccc1-c1c(/C=C/c2ccccc2)ccc2ccccc12   \n",
       "123  O=Cc1ccccc1-c1c(/C=C/C(=O)Oc2ccccc2-c2ccccc2)c...   \n",
       "124            CCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O   \n",
       "125        CCCCOC(=O)/C=C/c1ccccc1-c1c(C=O)ccc2ccccc12   \n",
       "126          CCCCOC(=O)/C=C/c1cccc(C)c1-c1cc(F)ccc1C=O   \n",
       "\n",
       "                         Catalyst  Catalyst Concentration/%  \\\n",
       "0    CC(=O)[O-].CC(=O)[O-].[Pd+2]                        10   \n",
       "1    CC(=O)[O-].CC(=O)[O-].[Pd+2]                        10   \n",
       "2    CC(=O)[O-].CC(=O)[O-].[Pd+2]                         5   \n",
       "3    CC(=O)[O-].CC(=O)[O-].[Pd+2]                         5   \n",
       "4    CC(=O)[O-].CC(=O)[O-].[Pd+2]                        10   \n",
       "..                            ...                       ...   \n",
       "122  CC(=O)[O-].CC(=O)[O-].[Pd+2]                        10   \n",
       "123  CC(=O)[O-].CC(=O)[O-].[Pd+2]                        10   \n",
       "124  CC(=O)[O-].CC(=O)[O-].[Pd+2]                        10   \n",
       "125  CC(=O)[O-].CC(=O)[O-].[Pd+2]                        10   \n",
       "126  CC(=O)[O-].CC(=O)[O-].[Pd+2]                        10   \n",
       "\n",
       "                        TDG  TDG Concentration/%  \\\n",
       "0    CC(C)(C)[C@H](N)C(=O)O                   20   \n",
       "1    CC(C)(C)[C@H](N)C(=O)O                   20   \n",
       "2    CC(C)(C)[C@H](N)C(=O)O                   10   \n",
       "3    CC(C)(C)[C@H](N)C(=O)O                   10   \n",
       "4    CC(C)(C)[C@H](N)C(=O)O                   20   \n",
       "..                      ...                  ...   \n",
       "122  CC(C)(C)[C@H](N)C(=O)O                   20   \n",
       "123  CC(C)(C)[C@H](N)C(=O)O                   20   \n",
       "124  CC(C)(C)[C@H](N)C(=O)O                   20   \n",
       "125  CC(C)(C)[C@H](N)C(=O)O                   20   \n",
       "126  CC(C)(C)[C@H](N)C(=O)O                   20   \n",
       "\n",
       "                                        Additive  ... Solvent Ratio  \\\n",
       "0    CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F  ...           NaN   \n",
       "1    CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F  ...           NaN   \n",
       "2    CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F  ...           NaN   \n",
       "3    CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F  ...           NaN   \n",
       "4    CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F  ...           NaN   \n",
       "..                                           ...  ...           ...   \n",
       "122                                  [Li]OC(C)=O  ...           NaN   \n",
       "123                                  [Li]OC(C)=O  ...           NaN   \n",
       "124                                  [Li]OC(C)=O  ...           NaN   \n",
       "125                                  [Li]OC(C)=O  ...           NaN   \n",
       "126                                  [Li]OC(C)=O  ...           NaN   \n",
       "\n",
       "    Volume of Solvent/ml Reaction Time/h         Anode  Cathode Current(mA)  \\\n",
       "0                    4.5              14  grahite felt       Pt         1.5   \n",
       "1                    4.5              14  grahite felt       Pt         0.0   \n",
       "2                    4.5              14  grahite felt       Pt         1.5   \n",
       "3                    4.5              14  grahite felt       Pt         4.0   \n",
       "4                    4.5              14  grahite felt       Pt         2.0   \n",
       "..                   ...             ...           ...      ...         ...   \n",
       "122                  4.5              16  grahite felt       Pt         1.5   \n",
       "123                  4.5              20  grahite felt       Pt         1.0   \n",
       "124                  4.5              16  grahite felt       Pt         1.5   \n",
       "125                  4.5              20  grahite felt       Pt         1.5   \n",
       "126                  4.5              20  grahite felt       Pt         1.0   \n",
       "\n",
       "    Temperature  Yield    ee  ddG(kcal/mol)  \n",
       "0            60   0.57  0.99       3.507522  \n",
       "1            60   0.20  0.99       3.507522  \n",
       "2            60   0.38  0.99       3.507522  \n",
       "3            60   0.33  0.99       3.507522  \n",
       "4            60   0.41  0.99       3.507522  \n",
       "..          ...    ...   ...            ...  \n",
       "122          60   0.19  0.86       1.714028  \n",
       "123          60   0.55  0.97       2.772852  \n",
       "124          60   0.55  0.96       2.578852  \n",
       "125          60   0.49  0.97       2.772852  \n",
       "126          60   0.62  0.97       2.772852  \n",
       "\n",
       "[127 rows x 22 columns]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "dataset = pd.read_csv('./datasets/dataset.csv',index_col=0)\n",
    "biaryl_smiles = dataset['Biaryl'].to_numpy()\n",
    "olefin_smiles = dataset['Olefin'].to_numpy()\n",
    "tdg_smiles = dataset['TDG'].to_numpy()\n",
    "additive_smiles = dataset['Additive'].to_numpy()  ## namely electrolyte\n",
    "additive_smiles = np.array([item if isinstance(item,str) else \"\" for item in additive_smiles])\n",
    "solvent_smiles = dataset['Solvent'].to_numpy()\n",
    "current = dataset['Current(mA)'].to_numpy().reshape(-1,1)\n",
    "temp = dataset['Temperature'].to_numpy().reshape(-1,1)\n",
    "ee = dataset['ee'].to_numpy()\n",
    "ddG = dataset['ddG(kcal/mol)'].to_numpy()\n",
    "\n",
    "biaryl_smi_set = sorted(list(set(biaryl_smiles)))\n",
    "olefin_smi_set = sorted(list(set(olefin_smiles)))\n",
    "tdg_smi_set = sorted(list(set(tdg_smiles)))\n",
    "add_smi_set = sorted(list(set(additive_smiles)))\n",
    "sol_smi_set = sorted(list(set(solvent_smiles)))\n",
    "dataset"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "99fe85c5",
   "metadata": {},
   "source": [
    "# Generate Condition Features"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5fa93632",
   "metadata": {},
   "source": [
    "Different encoding approaches only applied to biaryls, olefins and TDGs. The same physical features are used to encode solvents and additives (namely electrolytes)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "78dc5b3a",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:22.333481Z",
     "start_time": "2022-08-22T07:33:22.321645Z"
    }
   },
   "outputs": [],
   "source": [
    "sol_set = sorted(list(set(solvent_smiles)))\n",
    "add_set = sorted(list(set(additive_smiles)))\n",
    "\n",
    "sol_desc_df = pd.read_csv('./descriptors/SolPhysOrg.csv')\n",
    "add_desc_df = pd.read_csv('./descriptors/AddPhysOrg.csv')\n",
    "sol_desc_name = list(sol_desc_df.columns)[1:]\n",
    "sol_desc_name = np.array(['Sol '+n+' 1' for n in sol_desc_name] + ['Sol '+n+' 2' for n in sol_desc_name])\n",
    "sol_desc = sol_desc_df.to_numpy()[:,1:]\n",
    "sol_smiles = sol_desc_df['SMILES'].to_list()\n",
    "sol_desc_map_ = {smi:desc for smi,desc in zip(sol_smiles,sol_desc)}\n",
    "sol_desc_map = {}\n",
    "for smi in sol_set:\n",
    "    smi_split = smi.split('.')\n",
    "    smi_split.remove('CC(=O)O')\n",
    "    if smi_split == []:\n",
    "        sol_desc_map[smi] = np.concatenate([sol_desc_map_['CC(=O)O'],np.zeros(len(sol_desc_map_['CC(=O)O']))])\n",
    "    else:\n",
    "        sol_desc_map[smi] = np.concatenate([sol_desc_map_['CC(=O)O'],sol_desc_map_[smi_split[0]]])\n",
    "\n",
    "add_desc_name = np.array(list(add_desc_df.columns)[1:])\n",
    "add_desc_name = np.array(['Add '+n for n in add_desc_name])\n",
    "add_desc = add_desc_df.to_numpy()[:,1:]\n",
    "add_smiles = [item if isinstance(item,str) else '' for item in add_desc_df['SMILES'].to_list()]\n",
    "add_desc_map = {smi:desc for smi,desc in zip(add_smiles,add_desc)}\n",
    "\n",
    "condition_desc = maxminscale(process_desc(np.array([np.concatenate([add_desc_map[additive_smiles[i]],\n",
    "                             sol_desc_map[solvent_smiles[i]],np.array([float(current[i]),temp[i][0]])])\\\n",
    "                             for i in range(len(dataset))])))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "06c462f3",
   "metadata": {},
   "source": [
    "# Generate Different Descriptors for Biaryl, Olefin and TDG"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "7ae20a3a",
   "metadata": {},
   "source": [
    "## Generate Geometry Map"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4ca3b1ce",
   "metadata": {},
   "source": [
    "Load xTB-optimized geometry *.xyz* files to generate geometry map, which is used to generate 3D descriptors (eg. MBTR, LMBTR)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "5c11310e",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:34.944927Z",
     "start_time": "2022-08-22T07:33:34.802567Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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      "  inflating: Coordinates/naive/olefin-4.xyz  \r\n",
      "  inflating: Coordinates/naive/olefin-5.sdf  \r\n",
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      "  inflating: Coordinates/naive/olefin-8.sdf  \r\n",
      "  inflating: Coordinates/naive/olefin-8.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-0.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-0.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-1.sdf  \r\n",
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      "  inflating: Coordinates/naive/TDG-10.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-10.xyz  \r\n",
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      "  inflating: Coordinates/naive/TDG-13.sdf  \r\n",
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      "  inflating: Coordinates/naive/TDG-17.sdf  \r\n",
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      "  inflating: Coordinates/naive/TDG-18.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-18.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-19.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-19.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-2.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-2.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-20.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-20.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-21.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-21.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-3.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-3.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-4.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-4.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-5.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-5.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-6.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-6.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-7.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-7.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-8.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-8.xyz  \r\n",
      "  inflating: Coordinates/naive/TDG-9.sdf  \r\n",
      "  inflating: Coordinates/naive/TDG-9.xyz  \r\n"
     ]
    }
   ],
   "source": [
    "! unzip ./Coordinates.zip"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "ec24c616",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:38.763174Z",
     "start_time": "2022-08-22T07:33:38.739680Z"
    }
   },
   "outputs": [],
   "source": [
    "all_smi_set = biaryl_smi_set + olefin_smi_set + tdg_smi_set\n",
    "xtbopt_files = glob.glob('./Coordinates/naive/*.xyz')\n",
    "\n",
    "smi_atoms_map = {}\n",
    "smi_mol_map = {}\n",
    "for file in xtbopt_files:\n",
    "    with open(file,'r') as fr:\n",
    "        lines = fr.readlines()\n",
    "    smi = lines[1].strip()\n",
    "    \n",
    "    \n",
    "    mol = AllChem.AddHs(Chem.MolFromSmiles(smi))\n",
    "    atoms = ASE_read(file,format='xyz')\n",
    "    smi_atoms_map[smi] = atoms\n",
    "    smi_mol_map[smi] = mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "ea51d7fd",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:40.572949Z",
     "start_time": "2022-08-22T07:33:40.561284Z"
    }
   },
   "outputs": [],
   "source": [
    "reactant_atom_species = get_atom_species(biaryl_smi_set+olefin_smi_set,smi_mol_map)\n",
    "tdg_atom_species = get_atom_species(tdg_smi_set,smi_mol_map)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b9f58f7d",
   "metadata": {},
   "source": [
    "## One-Hot"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "78249325",
   "metadata": {},
   "source": [
    "**Note:** For demonstration, only compounds in the collected 127 data are used to generate all descriptors. The compounds in external test set should also be encoded in the same way for making prediction on the external test set."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "cbfa121e",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:42.576010Z",
     "start_time": "2022-08-22T07:33:42.571017Z"
    }
   },
   "outputs": [],
   "source": [
    "biaryl_onehot_map = genOneHot(biaryl_smi_set)\n",
    "olefin_onehot_map = genOneHot(olefin_smi_set)\n",
    "tdg_onehot_map = genOneHot(tdg_smi_set)\n",
    "smi_onehot_map = {}\n",
    "smi_onehot_map.update(biaryl_onehot_map)\n",
    "smi_onehot_map.update(olefin_onehot_map)\n",
    "smi_onehot_map.update(tdg_onehot_map)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "43c6a0d7",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:43.387208Z",
     "start_time": "2022-08-22T07:33:43.377387Z"
    },
    "scrolled": true
   },
   "outputs": [
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       "                                        0   1   2   3   4   5   6   7   8   \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                1   0   0   0   0   0   0   0   0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC       0   1   0   0   0   0   0   0   0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12      0   0   1   0   0   0   0   0   0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                 0   0   0   1   0   0   0   0   0   \n",
       "Cc1ccccc1-c1ccccc1C=O                    0   0   0   0   1   0   0   0   0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12     0   0   0   0   0   1   0   0   0   \n",
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       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12   0   0   0   0   0   0   0   1   0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12         0   0   0   0   0   0   0   0   1   \n",
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       "\n",
       "                                        9   10  11  \n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                0   0   0  \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC       0   0   0  \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12      0   0   0  \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                 0   0   0  \n",
       "Cc1ccccc1-c1ccccc1C=O                    0   0   0  \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12     0   0   0  \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2        0   0   0  \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12   0   0   0  \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12         0   0   0  \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1               1   0   0  \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12     0   1   0  \n",
       "O=Cc1ccccc1-c1cccc2ccccc12               0   0   1  "
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(biaryl_onehot_map).T"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "e59db53a",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:44.512414Z",
     "start_time": "2022-08-22T07:33:44.498161Z"
    },
    "scrolled": true
   },
   "outputs": [
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       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCC</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCCCC</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCc1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(Br)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(C(C)=O)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(F)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc([N+](=O)[O-])cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1cccc(OC)c1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccccc1-c1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(C)=O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCCCCOC(C)=O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCc1ccc(OC)c(OC)c1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCc1ccc(OC)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CP(=O)(OCC)OCC</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CS(=O)(=O)c1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccc(Br)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccc(OC)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>21 rows × 21 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                    0   1   2   3   4   5   \\\n",
       "C=CC(=O)NC(C)C                                       1   0   0   0   0   0   \n",
       "C=CC(=O)OC                                           0   1   0   0   0   0   \n",
       "C=CC(=O)OCC                                          0   0   1   0   0   0   \n",
       "C=CC(=O)OCCCC                                        0   0   0   1   0   0   \n",
       "C=CC(=O)OCc1ccccc1                                   0   0   0   0   1   0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0   0   0   0   0   1   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0   0   0   0   0   0   \n",
       "C=CC(C)=O                                            0   0   0   0   0   0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0   0   0   0   0   0   \n",
       "C=CCCCCOC(C)=O                                       0   0   0   0   0   0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0   0   0   0   0   0   \n",
       "C=CCc1ccc(OC)cc1                                     0   0   0   0   0   0   \n",
       "C=CP(=O)(OCC)OCC                                     0   0   0   0   0   0   \n",
       "C=CS(=O)(=O)c1ccccc1                                 0   0   0   0   0   0   \n",
       "C=Cc1ccc(Br)cc1                                      0   0   0   0   0   0   \n",
       "C=Cc1ccc(OC)cc1                                      0   0   0   0   0   0   \n",
       "C=Cc1ccccc1                                          0   0   0   0   0   0   \n",
       "\n",
       "                                                    6   7   8   9   ...  11  \\\n",
       "C=CC(=O)NC(C)C                                       0   0   0   0  ...   0   \n",
       "C=CC(=O)OC                                           0   0   0   0  ...   0   \n",
       "C=CC(=O)OCC                                          0   0   0   0  ...   0   \n",
       "C=CC(=O)OCCCC                                        0   0   0   0  ...   0   \n",
       "C=CC(=O)OCc1ccccc1                                   0   0   0   0  ...   0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0   0   0   0  ...   0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            1   0   0   0  ...   0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0   1   0   0  ...   0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0   0   1   0  ...   0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0   0   0   1  ...   0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0   0   0   0  ...   0   \n",
       "C=CC(C)=O                                            0   0   0   0  ...   1   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0   0   0   0  ...   0   \n",
       "C=CCCCCOC(C)=O                                       0   0   0   0  ...   0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0   0   0   0  ...   0   \n",
       "C=CCc1ccc(OC)cc1                                     0   0   0   0  ...   0   \n",
       "C=CP(=O)(OCC)OCC                                     0   0   0   0  ...   0   \n",
       "C=CS(=O)(=O)c1ccccc1                                 0   0   0   0  ...   0   \n",
       "C=Cc1ccc(Br)cc1                                      0   0   0   0  ...   0   \n",
       "C=Cc1ccc(OC)cc1                                      0   0   0   0  ...   0   \n",
       "C=Cc1ccccc1                                          0   0   0   0  ...   0   \n",
       "\n",
       "                                                    12  13  14  15  16  17  \\\n",
       "C=CC(=O)NC(C)C                                       0   0   0   0   0   0   \n",
       "C=CC(=O)OC                                           0   0   0   0   0   0   \n",
       "C=CC(=O)OCC                                          0   0   0   0   0   0   \n",
       "C=CC(=O)OCCCC                                        0   0   0   0   0   0   \n",
       "C=CC(=O)OCc1ccccc1                                   0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0   0   0   0   0   0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0   0   0   0   0   0   \n",
       "C=CC(C)=O                                            0   0   0   0   0   0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   1   0   0   0   0   0   \n",
       "C=CCCCCOC(C)=O                                       0   1   0   0   0   0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0   0   1   0   0   0   \n",
       "C=CCc1ccc(OC)cc1                                     0   0   0   1   0   0   \n",
       "C=CP(=O)(OCC)OCC                                     0   0   0   0   1   0   \n",
       "C=CS(=O)(=O)c1ccccc1                                 0   0   0   0   0   1   \n",
       "C=Cc1ccc(Br)cc1                                      0   0   0   0   0   0   \n",
       "C=Cc1ccc(OC)cc1                                      0   0   0   0   0   0   \n",
       "C=Cc1ccccc1                                          0   0   0   0   0   0   \n",
       "\n",
       "                                                    18  19  20  \n",
       "C=CC(=O)NC(C)C                                       0   0   0  \n",
       "C=CC(=O)OC                                           0   0   0  \n",
       "C=CC(=O)OCC                                          0   0   0  \n",
       "C=CC(=O)OCCCC                                        0   0   0  \n",
       "C=CC(=O)OCc1ccccc1                                   0   0   0  \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0   0   0  \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0   0   0  \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0   0   0  \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0   0   0  \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0   0   0  \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0   0   0  \n",
       "C=CC(C)=O                                            0   0   0  \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0   0   0  \n",
       "C=CCCCCOC(C)=O                                       0   0   0  \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0   0   0  \n",
       "C=CCc1ccc(OC)cc1                                     0   0   0  \n",
       "C=CP(=O)(OCC)OCC                                     0   0   0  \n",
       "C=CS(=O)(=O)c1ccccc1                                 0   0   0  \n",
       "C=Cc1ccc(Br)cc1                                      1   0   0  \n",
       "C=Cc1ccc(OC)cc1                                      0   1   0  \n",
       "C=Cc1ccccc1                                          0   0   1  \n",
       "\n",
       "[21 rows x 21 columns]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(olefin_onehot_map).T"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "f70488f0",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:46.378214Z",
     "start_time": "2022-08-22T07:33:46.365521Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccccc1)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1cnc[nH]1)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                    0   1   2   3   4   5   \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        1   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0   1   0   0   0   0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0   0   1   0   0   0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]             0   0   0   1   0   0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0   0   0   0   1   0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0   0   0   0   0   1   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0   0   0   0   0   0   \n",
       "CC(C)[C@H](N)C(=O)O                                  0   0   0   0   0   0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0   0   0   0   0   0   \n",
       "CC(O)[C@H](N)C(=O)O                                  0   0   0   0   0   0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0   0   0   0   0   0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0   0   0   0   0   0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                              0   0   0   0   0   0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0   0   0   0   0   0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0   0   0   0   0   0   \n",
       "N[C@@H](CO)C(=O)O                                    0   0   0   0   0   0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0   0   0   0   0   0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0   0   0   0   0   0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             0   0   0   0   0   0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0   0   0   0   0   0   \n",
       "\n",
       "                                                    6   7   8   9   10  11  \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]             0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   1   0   0   0   0   0   \n",
       "CC(C)[C@H](N)C(=O)O                                  0   1   0   0   0   0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0   0   1   0   0   0   \n",
       "CC(O)[C@H](N)C(=O)O                                  0   0   0   1   0   0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0   0   0   0   1   0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0   0   0   0   0   1   \n",
       "N[C@@H](C(=O)O)c1ccccc1                              0   0   0   0   0   0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0   0   0   0   0   0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0   0   0   0   0   0   \n",
       "N[C@@H](CO)C(=O)O                                    0   0   0   0   0   0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0   0   0   0   0   0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0   0   0   0   0   0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             0   0   0   0   0   0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0   0   0   0   0   0   \n",
       "\n",
       "                                                    12  13  14  15  16  17  \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]             0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0   0   0   0   0   0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0   0   0   0   0   0   \n",
       "CC(C)[C@H](N)C(=O)O                                  0   0   0   0   0   0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0   0   0   0   0   0   \n",
       "CC(O)[C@H](N)C(=O)O                                  0   0   0   0   0   0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0   0   0   0   0   0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0   0   0   0   0   0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                              1   0   0   0   0   0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0   1   0   0   0   0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0   0   1   0   0   0   \n",
       "N[C@@H](CO)C(=O)O                                    0   0   0   1   0   0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0   0   0   0   1   0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0   0   0   0   0   1   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             0   0   0   0   0   0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0   0   0   0   0   0   \n",
       "\n",
       "                                                    18  19  \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0   0  \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0   0  \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0   0  \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]             0   0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0   0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0   0  \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0   0  \n",
       "CC(C)[C@H](N)C(=O)O                                  0   0  \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0   0  \n",
       "CC(O)[C@H](N)C(=O)O                                  0   0  \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0   0  \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0   0  \n",
       "N[C@@H](C(=O)O)c1ccccc1                              0   0  \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0   0  \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0   0  \n",
       "N[C@@H](CO)C(=O)O                                    0   0  \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0   0  \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0   0  \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             1   0  \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0   1  "
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(tdg_onehot_map).T"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "18ea968a",
   "metadata": {},
   "source": [
    "## RDKit/FP"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "cbc6e519",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:48.684559Z",
     "start_time": "2022-08-22T07:33:48.057918Z"
    }
   },
   "outputs": [],
   "source": [
    "smi_rdkit_map = {smi:calc_rdkit_desc(smi_mol_map[smi]) for smi in all_smi_set}\n",
    "smi_mf_map = {smi:getmorganfp(smi_mol_map[smi]) for smi in all_smi_set}"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "6d02b829",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:49.455881Z",
     "start_time": "2022-08-22T07:33:49.407066Z"
    }
   },
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>MaxEStateIndex</th>\n",
       "      <th>MinEStateIndex</th>\n",
       "      <th>MaxAbsEStateIndex</th>\n",
       "      <th>MinAbsEStateIndex</th>\n",
       "      <th>qed</th>\n",
       "      <th>MolWt</th>\n",
       "      <th>HeavyAtomMolWt</th>\n",
       "      <th>ExactMolWt</th>\n",
       "      <th>NumValenceElectrons</th>\n",
       "      <th>NumRadicalElectrons</th>\n",
       "      <th>...</th>\n",
       "      <th>fr_sulfide</th>\n",
       "      <th>fr_sulfonamd</th>\n",
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       "      <th>fr_term_acetylene</th>\n",
       "      <th>fr_tetrazole</th>\n",
       "      <th>fr_thiazole</th>\n",
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       "      <th>fr_urea</th>\n",
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       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>CCc1ccccc1-c1cc(F)ccc1C=O</th>\n",
       "      <td>14.391043</td>\n",
       "      <td>-3.481147</td>\n",
       "      <td>14.391043</td>\n",
       "      <td>0.995592</td>\n",
       "      <td>0.728727</td>\n",
       "      <td>228.266</td>\n",
       "      <td>215.162</td>\n",
       "      <td>228.095043</td>\n",
       "      <td>86.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC</th>\n",
       "      <td>12.418245</td>\n",
       "      <td>-3.361375</td>\n",
       "      <td>12.418245</td>\n",
       "      <td>0.581094</td>\n",
       "      <td>0.671108</td>\n",
       "      <td>292.334</td>\n",
       "      <td>276.206</td>\n",
       "      <td>292.109944</td>\n",
       "      <td>110.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12</th>\n",
       "      <td>12.622036</td>\n",
       "      <td>-3.253489</td>\n",
       "      <td>12.622036</td>\n",
       "      <td>0.530991</td>\n",
       "      <td>0.338259</td>\n",
       "      <td>296.369</td>\n",
       "      <td>280.241</td>\n",
       "      <td>296.120115</td>\n",
       "      <td>110.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>Cc1ccccc1-c1cc(F)ccc1C=O</th>\n",
       "      <td>14.221338</td>\n",
       "      <td>-3.140075</td>\n",
       "      <td>14.221338</td>\n",
       "      <td>0.866667</td>\n",
       "      <td>0.697713</td>\n",
       "      <td>214.239</td>\n",
       "      <td>203.151</td>\n",
       "      <td>214.079393</td>\n",
       "      <td>80.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>Cc1ccccc1-c1ccccc1C=O</th>\n",
       "      <td>11.771312</td>\n",
       "      <td>-3.078851</td>\n",
       "      <td>11.771312</td>\n",
       "      <td>0.736921</td>\n",
       "      <td>0.671952</td>\n",
       "      <td>196.249</td>\n",
       "      <td>184.153</td>\n",
       "      <td>196.088815</td>\n",
       "      <td>74.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <th>O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12</th>\n",
       "      <td>13.442683</td>\n",
       "      <td>-5.339704</td>\n",
       "      <td>13.442683</td>\n",
       "      <td>0.599316</td>\n",
       "      <td>0.583913</td>\n",
       "      <td>300.279</td>\n",
       "      <td>289.191</td>\n",
       "      <td>300.076200</td>\n",
       "      <td>110.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2</th>\n",
       "      <td>12.223077</td>\n",
       "      <td>-2.795850</td>\n",
       "      <td>12.223077</td>\n",
       "      <td>0.445086</td>\n",
       "      <td>0.662359</td>\n",
       "      <td>276.291</td>\n",
       "      <td>264.195</td>\n",
       "      <td>276.078644</td>\n",
       "      <td>102.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12</th>\n",
       "      <td>12.821676</td>\n",
       "      <td>-1.601173</td>\n",
       "      <td>12.821676</td>\n",
       "      <td>0.488086</td>\n",
       "      <td>0.261932</td>\n",
       "      <td>332.402</td>\n",
       "      <td>316.274</td>\n",
       "      <td>332.120115</td>\n",
       "      <td>122.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccc2ccccc2c1-c1cccc2ccccc12</th>\n",
       "      <td>12.451756</td>\n",
       "      <td>-1.548446</td>\n",
       "      <td>12.451756</td>\n",
       "      <td>0.476068</td>\n",
       "      <td>0.445298</td>\n",
       "      <td>282.342</td>\n",
       "      <td>268.230</td>\n",
       "      <td>282.104465</td>\n",
       "      <td>104.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccc2ccccc2c1-c1ccccc1</th>\n",
       "      <td>12.081835</td>\n",
       "      <td>-1.495720</td>\n",
       "      <td>12.081835</td>\n",
       "      <td>0.446471</td>\n",
       "      <td>0.601254</td>\n",
       "      <td>232.282</td>\n",
       "      <td>220.186</td>\n",
       "      <td>232.088815</td>\n",
       "      <td>86.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12</th>\n",
       "      <td>13.842791</td>\n",
       "      <td>-5.327424</td>\n",
       "      <td>13.842791</td>\n",
       "      <td>0.899764</td>\n",
       "      <td>0.583913</td>\n",
       "      <td>300.279</td>\n",
       "      <td>289.191</td>\n",
       "      <td>300.076200</td>\n",
       "      <td>110.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccccc1-c1cccc2ccccc12</th>\n",
       "      <td>11.970951</td>\n",
       "      <td>-1.493642</td>\n",
       "      <td>11.970951</td>\n",
       "      <td>0.423342</td>\n",
       "      <td>0.601254</td>\n",
       "      <td>232.282</td>\n",
       "      <td>220.186</td>\n",
       "      <td>232.088815</td>\n",
       "      <td>86.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)NC(C)C</th>\n",
       "      <td>11.457523</td>\n",
       "      <td>-3.598380</td>\n",
       "      <td>11.457523</td>\n",
       "      <td>0.696019</td>\n",
       "      <td>0.524524</td>\n",
       "      <td>113.160</td>\n",
       "      <td>102.072</td>\n",
       "      <td>113.084064</td>\n",
       "      <td>46.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OC</th>\n",
       "      <td>10.532523</td>\n",
       "      <td>-2.931713</td>\n",
       "      <td>10.532523</td>\n",
       "      <td>1.077662</td>\n",
       "      <td>0.339628</td>\n",
       "      <td>86.090</td>\n",
       "      <td>80.042</td>\n",
       "      <td>86.036779</td>\n",
       "      <td>34.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCC</th>\n",
       "      <td>10.849190</td>\n",
       "      <td>-3.244213</td>\n",
       "      <td>10.849190</td>\n",
       "      <td>1.179313</td>\n",
       "      <td>0.377545</td>\n",
       "      <td>100.117</td>\n",
       "      <td>92.053</td>\n",
       "      <td>100.052429</td>\n",
       "      <td>40.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCCCC</th>\n",
       "      <td>11.246086</td>\n",
       "      <td>-3.786302</td>\n",
       "      <td>11.246086</td>\n",
       "      <td>1.323896</td>\n",
       "      <td>0.325717</td>\n",
       "      <td>128.171</td>\n",
       "      <td>116.075</td>\n",
       "      <td>128.083730</td>\n",
       "      <td>52.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCc1ccccc1</th>\n",
       "      <td>11.431997</td>\n",
       "      <td>-3.132639</td>\n",
       "      <td>11.431997</td>\n",
       "      <td>0.734671</td>\n",
       "      <td>0.501002</td>\n",
       "      <td>162.188</td>\n",
       "      <td>152.108</td>\n",
       "      <td>162.068080</td>\n",
       "      <td>62.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(Br)cc1</th>\n",
       "      <td>11.357438</td>\n",
       "      <td>-1.385998</td>\n",
       "      <td>11.357438</td>\n",
       "      <td>0.078139</td>\n",
       "      <td>0.440503</td>\n",
       "      <td>227.057</td>\n",
       "      <td>220.001</td>\n",
       "      <td>225.962942</td>\n",
       "      <td>62.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(C(C)=O)cc1</th>\n",
       "      <td>11.779404</td>\n",
       "      <td>-3.189387</td>\n",
       "      <td>11.779404</td>\n",
       "      <td>0.941582</td>\n",
       "      <td>0.316583</td>\n",
       "      <td>190.198</td>\n",
       "      <td>180.118</td>\n",
       "      <td>190.062994</td>\n",
       "      <td>72.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(F)cc1</th>\n",
       "      <td>13.194802</td>\n",
       "      <td>-1.493141</td>\n",
       "      <td>13.194802</td>\n",
       "      <td>0.854259</td>\n",
       "      <td>0.380856</td>\n",
       "      <td>166.151</td>\n",
       "      <td>159.095</td>\n",
       "      <td>166.043008</td>\n",
       "      <td>62.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc([N+](=O)[O-])cc1</th>\n",
       "      <td>11.369157</td>\n",
       "      <td>-1.537358</td>\n",
       "      <td>11.369157</td>\n",
       "      <td>0.910556</td>\n",
       "      <td>0.240590</td>\n",
       "      <td>193.158</td>\n",
       "      <td>186.102</td>\n",
       "      <td>193.037508</td>\n",
       "      <td>72.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1cccc(OC)c1</th>\n",
       "      <td>11.516812</td>\n",
       "      <td>-3.042782</td>\n",
       "      <td>11.516812</td>\n",
       "      <td>0.847930</td>\n",
       "      <td>0.401844</td>\n",
       "      <td>178.187</td>\n",
       "      <td>168.107</td>\n",
       "      <td>178.062994</td>\n",
       "      <td>68.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccccc1-c1ccccc1</th>\n",
       "      <td>11.996954</td>\n",
       "      <td>-1.579956</td>\n",
       "      <td>11.996954</td>\n",
       "      <td>0.626592</td>\n",
       "      <td>0.453217</td>\n",
       "      <td>224.259</td>\n",
       "      <td>212.163</td>\n",
       "      <td>224.083730</td>\n",
       "      <td>84.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(C)=O</th>\n",
       "      <td>10.558148</td>\n",
       "      <td>-2.912269</td>\n",
       "      <td>10.558148</td>\n",
       "      <td>1.077662</td>\n",
       "      <td>0.416141</td>\n",
       "      <td>70.091</td>\n",
       "      <td>64.043</td>\n",
       "      <td>70.041865</td>\n",
       "      <td>28.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</th>\n",
       "      <td>13.261547</td>\n",
       "      <td>-8.751296</td>\n",
       "      <td>13.261547</td>\n",
       "      <td>2.792142</td>\n",
       "      <td>0.323822</td>\n",
       "      <td>446.100</td>\n",
       "      <td>443.076</td>\n",
       "      <td>445.996330</td>\n",
       "      <td>162.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCCCCOC(C)=O</th>\n",
       "      <td>11.231667</td>\n",
       "      <td>-3.980000</td>\n",
       "      <td>11.231667</td>\n",
       "      <td>1.472479</td>\n",
       "      <td>0.332736</td>\n",
       "      <td>142.198</td>\n",
       "      <td>128.086</td>\n",
       "      <td>142.099380</td>\n",
       "      <td>58.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCc1ccc(OC)c(OC)c1</th>\n",
       "      <td>7.992292</td>\n",
       "      <td>-3.237838</td>\n",
       "      <td>7.992292</td>\n",
       "      <td>1.035517</td>\n",
       "      <td>0.659125</td>\n",
       "      <td>178.231</td>\n",
       "      <td>164.119</td>\n",
       "      <td>178.099380</td>\n",
       "      <td>70.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCc1ccc(OC)cc1</th>\n",
       "      <td>7.751706</td>\n",
       "      <td>-3.026759</td>\n",
       "      <td>7.751706</td>\n",
       "      <td>0.868156</td>\n",
       "      <td>0.598021</td>\n",
       "      <td>148.205</td>\n",
       "      <td>136.109</td>\n",
       "      <td>148.088815</td>\n",
       "      <td>58.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CP(=O)(OCC)OCC</th>\n",
       "      <td>12.369398</td>\n",
       "      <td>-5.601188</td>\n",
       "      <td>12.369398</td>\n",
       "      <td>1.559244</td>\n",
       "      <td>0.585007</td>\n",
       "      <td>164.141</td>\n",
       "      <td>151.037</td>\n",
       "      <td>164.060231</td>\n",
       "      <td>60.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CS(=O)(=O)c1ccccc1</th>\n",
       "      <td>11.877761</td>\n",
       "      <td>-4.788380</td>\n",
       "      <td>11.877761</td>\n",
       "      <td>0.762564</td>\n",
       "      <td>0.671833</td>\n",
       "      <td>168.217</td>\n",
       "      <td>160.153</td>\n",
       "      <td>168.024500</td>\n",
       "      <td>58.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccc(Br)cc1</th>\n",
       "      <td>7.555741</td>\n",
       "      <td>-0.844331</td>\n",
       "      <td>7.555741</td>\n",
       "      <td>0.009779</td>\n",
       "      <td>0.626974</td>\n",
       "      <td>183.048</td>\n",
       "      <td>175.992</td>\n",
       "      <td>181.973112</td>\n",
       "      <td>46.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccc(OC)cc1</th>\n",
       "      <td>7.629907</td>\n",
       "      <td>-2.942821</td>\n",
       "      <td>7.629907</td>\n",
       "      <td>0.543619</td>\n",
       "      <td>0.602836</td>\n",
       "      <td>134.178</td>\n",
       "      <td>124.098</td>\n",
       "      <td>134.073165</td>\n",
       "      <td>52.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccccc1</th>\n",
       "      <td>7.465741</td>\n",
       "      <td>-0.890249</td>\n",
       "      <td>7.465741</td>\n",
       "      <td>0.411111</td>\n",
       "      <td>0.512606</td>\n",
       "      <td>104.152</td>\n",
       "      <td>96.088</td>\n",
       "      <td>104.062600</td>\n",
       "      <td>40.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)OC(=O)C[C@H](N)C(=O)O</th>\n",
       "      <td>12.262344</td>\n",
       "      <td>-4.279666</td>\n",
       "      <td>12.262344</td>\n",
       "      <td>1.021003</td>\n",
       "      <td>0.615743</td>\n",
       "      <td>189.211</td>\n",
       "      <td>174.091</td>\n",
       "      <td>189.100108</td>\n",
       "      <td>76.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C</th>\n",
       "      <td>13.666913</td>\n",
       "      <td>-5.111252</td>\n",
       "      <td>13.666913</td>\n",
       "      <td>1.476063</td>\n",
       "      <td>0.689553</td>\n",
       "      <td>244.335</td>\n",
       "      <td>220.143</td>\n",
       "      <td>244.178693</td>\n",
       "      <td>100.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](N)C(=O)O</th>\n",
       "      <td>11.632986</td>\n",
       "      <td>-4.165046</td>\n",
       "      <td>11.632986</td>\n",
       "      <td>0.991088</td>\n",
       "      <td>0.542545</td>\n",
       "      <td>131.175</td>\n",
       "      <td>118.071</td>\n",
       "      <td>131.094629</td>\n",
       "      <td>54.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]</th>\n",
       "      <td>12.353788</td>\n",
       "      <td>-4.656644</td>\n",
       "      <td>12.353788</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.454416</td>\n",
       "      <td>224.688</td>\n",
       "      <td>207.552</td>\n",
       "      <td>224.092770</td>\n",
       "      <td>84.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O.[Cl-]</th>\n",
       "      <td>13.727637</td>\n",
       "      <td>-5.009003</td>\n",
       "      <td>13.727637</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.558817</td>\n",
       "      <td>314.813</td>\n",
       "      <td>291.629</td>\n",
       "      <td>314.139720</td>\n",
       "      <td>118.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O)O.[Cl-]</th>\n",
       "      <td>13.617922</td>\n",
       "      <td>-4.886521</td>\n",
       "      <td>13.617922</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.578015</td>\n",
       "      <td>300.786</td>\n",
       "      <td>279.618</td>\n",
       "      <td>300.124070</td>\n",
       "      <td>112.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)C.[Cl-]</th>\n",
       "      <td>13.778163</td>\n",
       "      <td>-5.324334</td>\n",
       "      <td>13.778163</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.523648</td>\n",
       "      <td>280.796</td>\n",
       "      <td>255.596</td>\n",
       "      <td>280.155370</td>\n",
       "      <td>108.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)[C@H](N)C(=O)O</th>\n",
       "      <td>11.316319</td>\n",
       "      <td>-3.852546</td>\n",
       "      <td>11.316319</td>\n",
       "      <td>0.865463</td>\n",
       "      <td>0.536977</td>\n",
       "      <td>117.148</td>\n",
       "      <td>106.060</td>\n",
       "      <td>117.078979</td>\n",
       "      <td>48.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O.[Cl-]</th>\n",
       "      <td>13.551548</td>\n",
       "      <td>-5.198909</td>\n",
       "      <td>13.551548</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.502367</td>\n",
       "      <td>266.769</td>\n",
       "      <td>243.585</td>\n",
       "      <td>266.139720</td>\n",
       "      <td>102.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(O)[C@H](N)C(=O)O</th>\n",
       "      <td>11.115208</td>\n",
       "      <td>-3.581713</td>\n",
       "      <td>11.115208</td>\n",
       "      <td>0.766088</td>\n",
       "      <td>0.425096</td>\n",
       "      <td>119.120</td>\n",
       "      <td>110.048</td>\n",
       "      <td>119.058243</td>\n",
       "      <td>48.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC[C@H](C)[C@H](N)C(=O)O</th>\n",
       "      <td>11.542935</td>\n",
       "      <td>-4.139005</td>\n",
       "      <td>11.542935</td>\n",
       "      <td>0.965463</td>\n",
       "      <td>0.583947</td>\n",
       "      <td>131.175</td>\n",
       "      <td>118.071</td>\n",
       "      <td>131.094629</td>\n",
       "      <td>54.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N=C(N)NCCC[C@H](N)C(=O)O</th>\n",
       "      <td>11.573187</td>\n",
       "      <td>-4.104708</td>\n",
       "      <td>11.573187</td>\n",
       "      <td>0.544867</td>\n",
       "      <td>0.200275</td>\n",
       "      <td>174.204</td>\n",
       "      <td>160.092</td>\n",
       "      <td>174.111676</td>\n",
       "      <td>70.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](C(=O)O)c1ccccc1</th>\n",
       "      <td>11.472745</td>\n",
       "      <td>-3.074190</td>\n",
       "      <td>11.472745</td>\n",
       "      <td>0.488308</td>\n",
       "      <td>0.655800</td>\n",
       "      <td>151.165</td>\n",
       "      <td>142.093</td>\n",
       "      <td>151.063329</td>\n",
       "      <td>58.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CC(=O)O)C(=O)O</th>\n",
       "      <td>10.954358</td>\n",
       "      <td>-3.517477</td>\n",
       "      <td>10.954358</td>\n",
       "      <td>0.749213</td>\n",
       "      <td>0.452021</td>\n",
       "      <td>133.103</td>\n",
       "      <td>126.047</td>\n",
       "      <td>133.037508</td>\n",
       "      <td>52.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CCC(=O)O)C(=O)O</th>\n",
       "      <td>11.194924</td>\n",
       "      <td>-3.819676</td>\n",
       "      <td>11.194924</td>\n",
       "      <td>0.848285</td>\n",
       "      <td>0.485976</td>\n",
       "      <td>147.130</td>\n",
       "      <td>138.058</td>\n",
       "      <td>147.053158</td>\n",
       "      <td>58.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CO)C(=O)O</th>\n",
       "      <td>10.798542</td>\n",
       "      <td>-3.269213</td>\n",
       "      <td>10.798542</td>\n",
       "      <td>0.640463</td>\n",
       "      <td>0.394240</td>\n",
       "      <td>105.093</td>\n",
       "      <td>98.037</td>\n",
       "      <td>105.042593</td>\n",
       "      <td>42.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O</th>\n",
       "      <td>11.837553</td>\n",
       "      <td>-3.532450</td>\n",
       "      <td>11.837553</td>\n",
       "      <td>0.199435</td>\n",
       "      <td>0.700584</td>\n",
       "      <td>204.229</td>\n",
       "      <td>192.133</td>\n",
       "      <td>204.089878</td>\n",
       "      <td>78.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccc(O)cc1)C(=O)O</th>\n",
       "      <td>11.620979</td>\n",
       "      <td>-3.525230</td>\n",
       "      <td>11.620979</td>\n",
       "      <td>0.703482</td>\n",
       "      <td>0.627720</td>\n",
       "      <td>181.191</td>\n",
       "      <td>170.103</td>\n",
       "      <td>181.073893</td>\n",
       "      <td>70.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccccc1)C(=O)O</th>\n",
       "      <td>11.582460</td>\n",
       "      <td>-3.497248</td>\n",
       "      <td>11.582460</td>\n",
       "      <td>0.689882</td>\n",
       "      <td>0.690463</td>\n",
       "      <td>165.192</td>\n",
       "      <td>154.104</td>\n",
       "      <td>165.078979</td>\n",
       "      <td>64.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1cnc[nH]1)C(=O)O</th>\n",
       "      <td>11.406715</td>\n",
       "      <td>-3.379144</td>\n",
       "      <td>11.406715</td>\n",
       "      <td>0.061854</td>\n",
       "      <td>0.541194</td>\n",
       "      <td>155.157</td>\n",
       "      <td>146.085</td>\n",
       "      <td>155.069477</td>\n",
       "      <td>60.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>53 rows × 208 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                    MaxEStateIndex  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                14.391043   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                       12.418245   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                      12.622036   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                 14.221338   \n",
       "Cc1ccccc1-c1ccccc1C=O                                    11.771312   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                     13.442683   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                        12.223077   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                   12.821676   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                         12.451756   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                               12.081835   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                     13.842791   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                               11.970951   \n",
       "C=CC(=O)NC(C)C                                           11.457523   \n",
       "C=CC(=O)OC                                               10.532523   \n",
       "C=CC(=O)OCC                                              10.849190   \n",
       "C=CC(=O)OCCCC                                            11.246086   \n",
       "C=CC(=O)OCc1ccccc1                                       11.431997   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                    11.357438   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                11.779404   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                     13.194802   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                          11.369157   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                    11.516812   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                               11.996954   \n",
       "C=CC(C)=O                                                10.558148   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...       13.261547   \n",
       "C=CCCCCOC(C)=O                                           11.231667   \n",
       "C=CCc1ccc(OC)c(OC)c1                                      7.992292   \n",
       "C=CCc1ccc(OC)cc1                                          7.751706   \n",
       "C=CP(=O)(OCC)OCC                                         12.369398   \n",
       "C=CS(=O)(=O)c1ccccc1                                     11.877761   \n",
       "C=Cc1ccc(Br)cc1                                           7.555741   \n",
       "C=Cc1ccc(OC)cc1                                           7.629907   \n",
       "C=Cc1ccccc1                                               7.465741   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                            12.262344   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C              13.666913   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                   11.632986   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                 12.353788   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...       13.727637   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...       13.617922   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...       13.778163   \n",
       "CC(C)[C@H](N)C(=O)O                                      11.316319   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....       13.551548   \n",
       "CC(O)[C@H](N)C(=O)O                                      11.115208   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                 11.542935   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                 11.573187   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                  11.472745   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                   10.954358   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                  11.194924   \n",
       "N[C@@H](CO)C(=O)O                                        10.798542   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                         11.837553   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                              11.620979   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                 11.582460   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                               11.406715   \n",
       "\n",
       "                                                    MinEStateIndex  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                -3.481147   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                       -3.361375   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                      -3.253489   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                 -3.140075   \n",
       "Cc1ccccc1-c1ccccc1C=O                                    -3.078851   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                     -5.339704   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                        -2.795850   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                   -1.601173   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                         -1.548446   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                               -1.495720   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                     -5.327424   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                               -1.493642   \n",
       "C=CC(=O)NC(C)C                                           -3.598380   \n",
       "C=CC(=O)OC                                               -2.931713   \n",
       "C=CC(=O)OCC                                              -3.244213   \n",
       "C=CC(=O)OCCCC                                            -3.786302   \n",
       "C=CC(=O)OCc1ccccc1                                       -3.132639   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                    -1.385998   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                -3.189387   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                     -1.493141   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                          -1.537358   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                    -3.042782   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                               -1.579956   \n",
       "C=CC(C)=O                                                -2.912269   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...       -8.751296   \n",
       "C=CCCCCOC(C)=O                                           -3.980000   \n",
       "C=CCc1ccc(OC)c(OC)c1                                     -3.237838   \n",
       "C=CCc1ccc(OC)cc1                                         -3.026759   \n",
       "C=CP(=O)(OCC)OCC                                         -5.601188   \n",
       "C=CS(=O)(=O)c1ccccc1                                     -4.788380   \n",
       "C=Cc1ccc(Br)cc1                                          -0.844331   \n",
       "C=Cc1ccc(OC)cc1                                          -2.942821   \n",
       "C=Cc1ccccc1                                              -0.890249   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                            -4.279666   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C              -5.111252   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                   -4.165046   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                 -4.656644   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...       -5.009003   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...       -4.886521   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...       -5.324334   \n",
       "CC(C)[C@H](N)C(=O)O                                      -3.852546   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....       -5.198909   \n",
       "CC(O)[C@H](N)C(=O)O                                      -3.581713   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                 -4.139005   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                 -4.104708   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                  -3.074190   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                   -3.517477   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                  -3.819676   \n",
       "N[C@@H](CO)C(=O)O                                        -3.269213   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                         -3.532450   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                              -3.525230   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                 -3.497248   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                               -3.379144   \n",
       "\n",
       "                                                    MaxAbsEStateIndex  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                   14.391043   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                          12.418245   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                         12.622036   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                    14.221338   \n",
       "Cc1ccccc1-c1ccccc1C=O                                       11.771312   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                        13.442683   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                           12.223077   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                      12.821676   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                            12.451756   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                  12.081835   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                        13.842791   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                  11.970951   \n",
       "C=CC(=O)NC(C)C                                              11.457523   \n",
       "C=CC(=O)OC                                                  10.532523   \n",
       "C=CC(=O)OCC                                                 10.849190   \n",
       "C=CC(=O)OCCCC                                               11.246086   \n",
       "C=CC(=O)OCc1ccccc1                                          11.431997   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                       11.357438   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                   11.779404   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                        13.194802   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                             11.369157   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                       11.516812   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                  11.996954   \n",
       "C=CC(C)=O                                                   10.558148   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...          13.261547   \n",
       "C=CCCCCOC(C)=O                                              11.231667   \n",
       "C=CCc1ccc(OC)c(OC)c1                                         7.992292   \n",
       "C=CCc1ccc(OC)cc1                                             7.751706   \n",
       "C=CP(=O)(OCC)OCC                                            12.369398   \n",
       "C=CS(=O)(=O)c1ccccc1                                        11.877761   \n",
       "C=Cc1ccc(Br)cc1                                              7.555741   \n",
       "C=Cc1ccc(OC)cc1                                              7.629907   \n",
       "C=Cc1ccccc1                                                  7.465741   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                               12.262344   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                 13.666913   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                      11.632986   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                    12.353788   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...          13.727637   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...          13.617922   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...          13.778163   \n",
       "CC(C)[C@H](N)C(=O)O                                         11.316319   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....          13.551548   \n",
       "CC(O)[C@H](N)C(=O)O                                         11.115208   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                    11.542935   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                    11.573187   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                     11.472745   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                      10.954358   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                     11.194924   \n",
       "N[C@@H](CO)C(=O)O                                           10.798542   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                            11.837553   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                 11.620979   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                    11.582460   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                  11.406715   \n",
       "\n",
       "                                                    MinAbsEStateIndex  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                    0.995592   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                           0.581094   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                          0.530991   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                     0.866667   \n",
       "Cc1ccccc1-c1ccccc1C=O                                        0.736921   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                         0.599316   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                            0.445086   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                       0.488086   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                             0.476068   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                   0.446471   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                         0.899764   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                   0.423342   \n",
       "C=CC(=O)NC(C)C                                               0.696019   \n",
       "C=CC(=O)OC                                                   1.077662   \n",
       "C=CC(=O)OCC                                                  1.179313   \n",
       "C=CC(=O)OCCCC                                                1.323896   \n",
       "C=CC(=O)OCc1ccccc1                                           0.734671   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                        0.078139   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                    0.941582   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                         0.854259   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                              0.910556   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                        0.847930   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                   0.626592   \n",
       "C=CC(C)=O                                                    1.077662   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...           2.792142   \n",
       "C=CCCCCOC(C)=O                                               1.472479   \n",
       "C=CCc1ccc(OC)c(OC)c1                                         1.035517   \n",
       "C=CCc1ccc(OC)cc1                                             0.868156   \n",
       "C=CP(=O)(OCC)OCC                                             1.559244   \n",
       "C=CS(=O)(=O)c1ccccc1                                         0.762564   \n",
       "C=Cc1ccc(Br)cc1                                              0.009779   \n",
       "C=Cc1ccc(OC)cc1                                              0.543619   \n",
       "C=Cc1ccccc1                                                  0.411111   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                                1.021003   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                  1.476063   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                       0.991088   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                     0.000000   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...           0.000000   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...           0.000000   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...           0.000000   \n",
       "CC(C)[C@H](N)C(=O)O                                          0.865463   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....           0.000000   \n",
       "CC(O)[C@H](N)C(=O)O                                          0.766088   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                     0.965463   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                     0.544867   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                      0.488308   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                       0.749213   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                      0.848285   \n",
       "N[C@@H](CO)C(=O)O                                            0.640463   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                             0.199435   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                  0.703482   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                     0.689882   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                   0.061854   \n",
       "\n",
       "                                                         qed    MolWt  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                           0.728727  228.266   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                  0.671108  292.334   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                 0.338259  296.369   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                            0.697713  214.239   \n",
       "Cc1ccccc1-c1ccccc1C=O                               0.671952  196.249   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                0.583913  300.279   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                   0.662359  276.291   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12              0.261932  332.402   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                    0.445298  282.342   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                          0.601254  232.282   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                0.583913  300.279   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                          0.601254  232.282   \n",
       "C=CC(=O)NC(C)C                                      0.524524  113.160   \n",
       "C=CC(=O)OC                                          0.339628   86.090   \n",
       "C=CC(=O)OCC                                         0.377545  100.117   \n",
       "C=CC(=O)OCCCC                                       0.325717  128.171   \n",
       "C=CC(=O)OCc1ccccc1                                  0.501002  162.188   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                               0.440503  227.057   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                           0.316583  190.198   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                0.380856  166.151   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                     0.240590  193.158   \n",
       "C=CC(=O)Oc1cccc(OC)c1                               0.401844  178.187   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                          0.453217  224.259   \n",
       "C=CC(C)=O                                           0.416141   70.091   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...  0.323822  446.100   \n",
       "C=CCCCCOC(C)=O                                      0.332736  142.198   \n",
       "C=CCc1ccc(OC)c(OC)c1                                0.659125  178.231   \n",
       "C=CCc1ccc(OC)cc1                                    0.598021  148.205   \n",
       "C=CP(=O)(OCC)OCC                                    0.585007  164.141   \n",
       "C=CS(=O)(=O)c1ccccc1                                0.671833  168.217   \n",
       "C=Cc1ccc(Br)cc1                                     0.626974  183.048   \n",
       "C=Cc1ccc(OC)cc1                                     0.602836  134.178   \n",
       "C=Cc1ccccc1                                         0.512606  104.152   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                       0.615743  189.211   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C         0.689553  244.335   \n",
       "CC(C)(C)[C@H](N)C(=O)O                              0.542545  131.175   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]            0.454416  224.688   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...  0.558817  314.813   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...  0.578015  300.786   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...  0.523648  280.796   \n",
       "CC(C)[C@H](N)C(=O)O                                 0.536977  117.148   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....  0.502367  266.769   \n",
       "CC(O)[C@H](N)C(=O)O                                 0.425096  119.120   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                            0.583947  131.175   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                            0.200275  174.204   \n",
       "N[C@@H](C(=O)O)c1ccccc1                             0.655800  151.165   \n",
       "N[C@@H](CC(=O)O)C(=O)O                              0.452021  133.103   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                             0.485976  147.130   \n",
       "N[C@@H](CO)C(=O)O                                   0.394240  105.093   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                    0.700584  204.229   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                         0.627720  181.191   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                            0.690463  165.192   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                          0.541194  155.157   \n",
       "\n",
       "                                                    HeavyAtomMolWt  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                  215.162   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                         276.206   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                        280.241   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                   203.151   \n",
       "Cc1ccccc1-c1ccccc1C=O                                      184.153   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                       289.191   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                          264.195   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                     316.274   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                           268.230   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                 220.186   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                       289.191   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                 220.186   \n",
       "C=CC(=O)NC(C)C                                             102.072   \n",
       "C=CC(=O)OC                                                  80.042   \n",
       "C=CC(=O)OCC                                                 92.053   \n",
       "C=CC(=O)OCCCC                                              116.075   \n",
       "C=CC(=O)OCc1ccccc1                                         152.108   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                      220.001   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                  180.118   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                       159.095   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                            186.102   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                      168.107   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                 212.163   \n",
       "C=CC(C)=O                                                   64.043   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...         443.076   \n",
       "C=CCCCCOC(C)=O                                             128.086   \n",
       "C=CCc1ccc(OC)c(OC)c1                                       164.119   \n",
       "C=CCc1ccc(OC)cc1                                           136.109   \n",
       "C=CP(=O)(OCC)OCC                                           151.037   \n",
       "C=CS(=O)(=O)c1ccccc1                                       160.153   \n",
       "C=Cc1ccc(Br)cc1                                            175.992   \n",
       "C=Cc1ccc(OC)cc1                                            124.098   \n",
       "C=Cc1ccccc1                                                 96.088   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                              174.091   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                220.143   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                     118.071   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                   207.552   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...         291.629   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...         279.618   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...         255.596   \n",
       "CC(C)[C@H](N)C(=O)O                                        106.060   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....         243.585   \n",
       "CC(O)[C@H](N)C(=O)O                                        110.048   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                   118.071   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                   160.092   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                    142.093   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                     126.047   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                    138.058   \n",
       "N[C@@H](CO)C(=O)O                                           98.037   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                           192.133   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                170.103   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                   154.104   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                 146.085   \n",
       "\n",
       "                                                    ExactMolWt  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                           228.095043   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                  292.109944   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                 296.120115   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                            214.079393   \n",
       "Cc1ccccc1-c1ccccc1C=O                               196.088815   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                300.076200   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                   276.078644   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12              332.120115   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                    282.104465   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                          232.088815   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                300.076200   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                          232.088815   \n",
       "C=CC(=O)NC(C)C                                      113.084064   \n",
       "C=CC(=O)OC                                           86.036779   \n",
       "C=CC(=O)OCC                                         100.052429   \n",
       "C=CC(=O)OCCCC                                       128.083730   \n",
       "C=CC(=O)OCc1ccccc1                                  162.068080   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                               225.962942   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                           190.062994   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                166.043008   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                     193.037508   \n",
       "C=CC(=O)Oc1cccc(OC)c1                               178.062994   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                          224.083730   \n",
       "C=CC(C)=O                                            70.041865   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...  445.996330   \n",
       "C=CCCCCOC(C)=O                                      142.099380   \n",
       "C=CCc1ccc(OC)c(OC)c1                                178.099380   \n",
       "C=CCc1ccc(OC)cc1                                    148.088815   \n",
       "C=CP(=O)(OCC)OCC                                    164.060231   \n",
       "C=CS(=O)(=O)c1ccccc1                                168.024500   \n",
       "C=Cc1ccc(Br)cc1                                     181.973112   \n",
       "C=Cc1ccc(OC)cc1                                     134.073165   \n",
       "C=Cc1ccccc1                                         104.062600   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                       189.100108   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C         244.178693   \n",
       "CC(C)(C)[C@H](N)C(=O)O                              131.094629   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]            224.092770   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...  314.139720   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...  300.124070   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...  280.155370   \n",
       "CC(C)[C@H](N)C(=O)O                                 117.078979   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....  266.139720   \n",
       "CC(O)[C@H](N)C(=O)O                                 119.058243   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                            131.094629   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                            174.111676   \n",
       "N[C@@H](C(=O)O)c1ccccc1                             151.063329   \n",
       "N[C@@H](CC(=O)O)C(=O)O                              133.037508   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                             147.053158   \n",
       "N[C@@H](CO)C(=O)O                                   105.042593   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                    204.089878   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                         181.073893   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                            165.078979   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                          155.069477   \n",
       "\n",
       "                                                    NumValenceElectrons  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                          86.0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                                110.0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                               110.0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                           80.0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                              74.0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                              110.0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                                 102.0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                            122.0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                                  104.0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                         86.0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                              110.0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                         86.0   \n",
       "C=CC(=O)NC(C)C                                                     46.0   \n",
       "C=CC(=O)OC                                                         34.0   \n",
       "C=CC(=O)OCC                                                        40.0   \n",
       "C=CC(=O)OCCCC                                                      52.0   \n",
       "C=CC(=O)OCc1ccccc1                                                 62.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                              62.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                          72.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                               62.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                                    72.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                              68.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                         84.0   \n",
       "C=CC(C)=O                                                          28.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...                162.0   \n",
       "C=CCCCCOC(C)=O                                                     58.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                               70.0   \n",
       "C=CCc1ccc(OC)cc1                                                   58.0   \n",
       "C=CP(=O)(OCC)OCC                                                   60.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                               58.0   \n",
       "C=Cc1ccc(Br)cc1                                                    46.0   \n",
       "C=Cc1ccc(OC)cc1                                                    52.0   \n",
       "C=Cc1ccccc1                                                        40.0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                                      76.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                       100.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                             54.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                           84.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...                118.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...                112.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...                108.0   \n",
       "CC(C)[C@H](N)C(=O)O                                                48.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....                102.0   \n",
       "CC(O)[C@H](N)C(=O)O                                                48.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                           54.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                           70.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                            58.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                             52.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                            58.0   \n",
       "N[C@@H](CO)C(=O)O                                                  42.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                                   78.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                        70.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                           64.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                         60.0   \n",
       "\n",
       "                                                    NumRadicalElectrons  ...  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                           0.0  ...   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                                  0.0  ...   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                                 0.0  ...   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                            0.0  ...   \n",
       "Cc1ccccc1-c1ccccc1C=O                                               0.0  ...   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                                0.0  ...   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                                   0.0  ...   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                              0.0  ...   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                                    0.0  ...   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                          0.0  ...   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                                0.0  ...   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                          0.0  ...   \n",
       "C=CC(=O)NC(C)C                                                      0.0  ...   \n",
       "C=CC(=O)OC                                                          0.0  ...   \n",
       "C=CC(=O)OCC                                                         0.0  ...   \n",
       "C=CC(=O)OCCCC                                                       0.0  ...   \n",
       "C=CC(=O)OCc1ccccc1                                                  0.0  ...   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                               0.0  ...   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                           0.0  ...   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                                0.0  ...   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                                     0.0  ...   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                               0.0  ...   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                          0.0  ...   \n",
       "C=CC(C)=O                                                           0.0  ...   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...                  0.0  ...   \n",
       "C=CCCCCOC(C)=O                                                      0.0  ...   \n",
       "C=CCc1ccc(OC)c(OC)c1                                                0.0  ...   \n",
       "C=CCc1ccc(OC)cc1                                                    0.0  ...   \n",
       "C=CP(=O)(OCC)OCC                                                    0.0  ...   \n",
       "C=CS(=O)(=O)c1ccccc1                                                0.0  ...   \n",
       "C=Cc1ccc(Br)cc1                                                     0.0  ...   \n",
       "C=Cc1ccc(OC)cc1                                                     0.0  ...   \n",
       "C=Cc1ccccc1                                                         0.0  ...   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                                       0.0  ...   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                         0.0  ...   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                              0.0  ...   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                            0.0  ...   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...                  0.0  ...   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...                  0.0  ...   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...                  0.0  ...   \n",
       "CC(C)[C@H](N)C(=O)O                                                 0.0  ...   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....                  0.0  ...   \n",
       "CC(O)[C@H](N)C(=O)O                                                 0.0  ...   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                            0.0  ...   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                            0.0  ...   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                             0.0  ...   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                              0.0  ...   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                             0.0  ...   \n",
       "N[C@@H](CO)C(=O)O                                                   0.0  ...   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                                    0.0  ...   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                         0.0  ...   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                            0.0  ...   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                          0.0  ...   \n",
       "\n",
       "                                                    fr_sulfide  fr_sulfonamd  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                  0.0           0.0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                         0.0           0.0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                        0.0           0.0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                   0.0           0.0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                      0.0           0.0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                       0.0           0.0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                          0.0           0.0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                     0.0           0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                           0.0           0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                 0.0           0.0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                       0.0           0.0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                 0.0           0.0   \n",
       "C=CC(=O)NC(C)C                                             0.0           0.0   \n",
       "C=CC(=O)OC                                                 0.0           0.0   \n",
       "C=CC(=O)OCC                                                0.0           0.0   \n",
       "C=CC(=O)OCCCC                                              0.0           0.0   \n",
       "C=CC(=O)OCc1ccccc1                                         0.0           0.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                      0.0           0.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                  0.0           0.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                       0.0           0.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                            0.0           0.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                      0.0           0.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                 0.0           0.0   \n",
       "C=CC(C)=O                                                  0.0           0.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...         0.0           0.0   \n",
       "C=CCCCCOC(C)=O                                             0.0           0.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                       0.0           0.0   \n",
       "C=CCc1ccc(OC)cc1                                           0.0           0.0   \n",
       "C=CP(=O)(OCC)OCC                                           0.0           0.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                       0.0           0.0   \n",
       "C=Cc1ccc(Br)cc1                                            0.0           0.0   \n",
       "C=Cc1ccc(OC)cc1                                            0.0           0.0   \n",
       "C=Cc1ccccc1                                                0.0           0.0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                              0.0           0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                0.0           0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                     0.0           0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                   0.0           0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...         0.0           0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...         0.0           0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...         0.0           0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                        0.0           0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....         0.0           0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                        0.0           0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                   0.0           0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                   0.0           0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                    0.0           0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                     0.0           0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                    0.0           0.0   \n",
       "N[C@@H](CO)C(=O)O                                          0.0           0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                           0.0           0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                0.0           0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                   0.0           0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                 0.0           0.0   \n",
       "\n",
       "                                                    fr_sulfone  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                  0.0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                         0.0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                        0.0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                   0.0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                      0.0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                       0.0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                          0.0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                     0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                           0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                 0.0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                       0.0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                 0.0   \n",
       "C=CC(=O)NC(C)C                                             0.0   \n",
       "C=CC(=O)OC                                                 0.0   \n",
       "C=CC(=O)OCC                                                0.0   \n",
       "C=CC(=O)OCCCC                                              0.0   \n",
       "C=CC(=O)OCc1ccccc1                                         0.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                      0.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                  0.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                       0.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                            0.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                      0.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                 0.0   \n",
       "C=CC(C)=O                                                  0.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...         0.0   \n",
       "C=CCCCCOC(C)=O                                             0.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                       0.0   \n",
       "C=CCc1ccc(OC)cc1                                           0.0   \n",
       "C=CP(=O)(OCC)OCC                                           0.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                       1.0   \n",
       "C=Cc1ccc(Br)cc1                                            0.0   \n",
       "C=Cc1ccc(OC)cc1                                            0.0   \n",
       "C=Cc1ccccc1                                                0.0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                              0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                     0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...         0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...         0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...         0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                        0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....         0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                        0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                   0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                   0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                    0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                     0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                    0.0   \n",
       "N[C@@H](CO)C(=O)O                                          0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                           0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                   0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                 0.0   \n",
       "\n",
       "                                                    fr_term_acetylene  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                         0.0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                                0.0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                               0.0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                          0.0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                             0.0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                              0.0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                                 0.0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                            0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                                  0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                        0.0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                              0.0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                        0.0   \n",
       "C=CC(=O)NC(C)C                                                    0.0   \n",
       "C=CC(=O)OC                                                        0.0   \n",
       "C=CC(=O)OCC                                                       0.0   \n",
       "C=CC(=O)OCCCC                                                     0.0   \n",
       "C=CC(=O)OCc1ccccc1                                                0.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                             0.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                         0.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                              0.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                                   0.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                             0.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                        0.0   \n",
       "C=CC(C)=O                                                         0.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...                0.0   \n",
       "C=CCCCCOC(C)=O                                                    0.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                              0.0   \n",
       "C=CCc1ccc(OC)cc1                                                  0.0   \n",
       "C=CP(=O)(OCC)OCC                                                  0.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                              0.0   \n",
       "C=Cc1ccc(Br)cc1                                                   0.0   \n",
       "C=Cc1ccc(OC)cc1                                                   0.0   \n",
       "C=Cc1ccccc1                                                       0.0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                                     0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                       0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                            0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                          0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...                0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...                0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...                0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                               0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....                0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                               0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                          0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                          0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                           0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                            0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                           0.0   \n",
       "N[C@@H](CO)C(=O)O                                                 0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                                  0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                       0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                          0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                        0.0   \n",
       "\n",
       "                                                    fr_tetrazole  fr_thiazole  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                    0.0          0.0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                           0.0          0.0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                          0.0          0.0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                     0.0          0.0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                        0.0          0.0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                         0.0          0.0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                            0.0          0.0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                       0.0          0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                             0.0          0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                   0.0          0.0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                         0.0          0.0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                   0.0          0.0   \n",
       "C=CC(=O)NC(C)C                                               0.0          0.0   \n",
       "C=CC(=O)OC                                                   0.0          0.0   \n",
       "C=CC(=O)OCC                                                  0.0          0.0   \n",
       "C=CC(=O)OCCCC                                                0.0          0.0   \n",
       "C=CC(=O)OCc1ccccc1                                           0.0          0.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                        0.0          0.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                    0.0          0.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                         0.0          0.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                              0.0          0.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                        0.0          0.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                   0.0          0.0   \n",
       "C=CC(C)=O                                                    0.0          0.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...           0.0          0.0   \n",
       "C=CCCCCOC(C)=O                                               0.0          0.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                         0.0          0.0   \n",
       "C=CCc1ccc(OC)cc1                                             0.0          0.0   \n",
       "C=CP(=O)(OCC)OCC                                             0.0          0.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                         0.0          0.0   \n",
       "C=Cc1ccc(Br)cc1                                              0.0          0.0   \n",
       "C=Cc1ccc(OC)cc1                                              0.0          0.0   \n",
       "C=Cc1ccccc1                                                  0.0          0.0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                                0.0          0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                  0.0          0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                       0.0          0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                     0.0          0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...           0.0          0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...           0.0          0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...           0.0          0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                          0.0          0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....           0.0          0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                          0.0          0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                     0.0          0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                     0.0          0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                      0.0          0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                       0.0          0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                      0.0          0.0   \n",
       "N[C@@H](CO)C(=O)O                                            0.0          0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                             0.0          0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                  0.0          0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                     0.0          0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                   0.0          0.0   \n",
       "\n",
       "                                                    fr_thiocyan  fr_thiophene  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                   0.0           0.0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                          0.0           0.0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                         0.0           0.0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                    0.0           0.0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                       0.0           0.0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                        0.0           0.0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                           0.0           0.0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                      0.0           0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                            0.0           0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                  0.0           0.0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                        0.0           0.0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                  0.0           0.0   \n",
       "C=CC(=O)NC(C)C                                              0.0           0.0   \n",
       "C=CC(=O)OC                                                  0.0           0.0   \n",
       "C=CC(=O)OCC                                                 0.0           0.0   \n",
       "C=CC(=O)OCCCC                                               0.0           0.0   \n",
       "C=CC(=O)OCc1ccccc1                                          0.0           0.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                       0.0           0.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                   0.0           0.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                        0.0           0.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                             0.0           0.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                       0.0           0.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                  0.0           0.0   \n",
       "C=CC(C)=O                                                   0.0           0.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...          0.0           0.0   \n",
       "C=CCCCCOC(C)=O                                              0.0           0.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                        0.0           0.0   \n",
       "C=CCc1ccc(OC)cc1                                            0.0           0.0   \n",
       "C=CP(=O)(OCC)OCC                                            0.0           0.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                        0.0           0.0   \n",
       "C=Cc1ccc(Br)cc1                                             0.0           0.0   \n",
       "C=Cc1ccc(OC)cc1                                             0.0           0.0   \n",
       "C=Cc1ccccc1                                                 0.0           0.0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                               0.0           0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                 0.0           0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                      0.0           0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                    0.0           0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...          0.0           0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...          0.0           0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...          0.0           0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                         0.0           0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....          0.0           0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                         0.0           0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                    0.0           0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                    0.0           0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                     0.0           0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                      0.0           0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                     0.0           0.0   \n",
       "N[C@@H](CO)C(=O)O                                           0.0           0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                            0.0           0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                 0.0           0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                    0.0           0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                  0.0           0.0   \n",
       "\n",
       "                                                    fr_unbrch_alkane  fr_urea  \n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                                        0.0      0.0  \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                               0.0      0.0  \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                              0.0      0.0  \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                                         0.0      0.0  \n",
       "Cc1ccccc1-c1ccccc1C=O                                            0.0      0.0  \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                             0.0      0.0  \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                                0.0      0.0  \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                           0.0      0.0  \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                                 0.0      0.0  \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                                       0.0      0.0  \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                             0.0      0.0  \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                                       0.0      0.0  \n",
       "C=CC(=O)NC(C)C                                                   0.0      0.0  \n",
       "C=CC(=O)OC                                                       0.0      0.0  \n",
       "C=CC(=O)OCC                                                      0.0      0.0  \n",
       "C=CC(=O)OCCCC                                                    0.0      0.0  \n",
       "C=CC(=O)OCc1ccccc1                                               0.0      0.0  \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                            0.0      0.0  \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                                        0.0      0.0  \n",
       "C=CC(=O)Oc1ccc(F)cc1                                             0.0      0.0  \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                                  0.0      0.0  \n",
       "C=CC(=O)Oc1cccc(OC)c1                                            0.0      0.0  \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                                       0.0      0.0  \n",
       "C=CC(C)=O                                                        0.0      0.0  \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...               0.0      0.0  \n",
       "C=CCCCCOC(C)=O                                                   0.0      0.0  \n",
       "C=CCc1ccc(OC)c(OC)c1                                             0.0      0.0  \n",
       "C=CCc1ccc(OC)cc1                                                 0.0      0.0  \n",
       "C=CP(=O)(OCC)OCC                                                 0.0      0.0  \n",
       "C=CS(=O)(=O)c1ccccc1                                             0.0      0.0  \n",
       "C=Cc1ccc(Br)cc1                                                  0.0      0.0  \n",
       "C=Cc1ccc(OC)cc1                                                  0.0      0.0  \n",
       "C=Cc1ccccc1                                                      0.0      0.0  \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                                    0.0      0.0  \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C                      0.0      0.0  \n",
       "CC(C)(C)[C@H](N)C(=O)O                                           0.0      0.0  \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]                         0.0      0.0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...               0.0      0.0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...               0.0      0.0  \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...               0.0      0.0  \n",
       "CC(C)[C@H](N)C(=O)O                                              0.0      0.0  \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....               0.0      0.0  \n",
       "CC(O)[C@H](N)C(=O)O                                              0.0      0.0  \n",
       "CC[C@H](C)[C@H](N)C(=O)O                                         0.0      0.0  \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                                         0.0      0.0  \n",
       "N[C@@H](C(=O)O)c1ccccc1                                          0.0      0.0  \n",
       "N[C@@H](CC(=O)O)C(=O)O                                           0.0      0.0  \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                          0.0      0.0  \n",
       "N[C@@H](CO)C(=O)O                                                0.0      0.0  \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                                 0.0      0.0  \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                                      0.0      0.0  \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                                         0.0      0.0  \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                                       0.0      0.0  \n",
       "\n",
       "[53 rows x 208 columns]"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rdkit_desc_df = pd.DataFrame.from_dict(smi_rdkit_map).T\n",
    "rdkit_desc_df.columns = descs\n",
    "rdkit_desc_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "c540313a",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:51.304159Z",
     "start_time": "2022-08-22T07:33:51.285757Z"
    }
   },
   "outputs": [
    {
     "data": {
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccc2ccccc2c1-c1cccc2ccccc12</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccc2ccccc2c1-c1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>O=Cc1ccccc1-c1cccc2ccccc12</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)NC(C)C</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OC</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCC</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCCCC</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)OCc1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(Br)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(C(C)=O)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc(F)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc([N+](=O)[O-])cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1cccc(OC)c1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccccc1-c1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(C)=O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCCCCOC(C)=O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCc1ccc(OC)c(OC)c1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCc1ccc(OC)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CP(=O)(OCC)OCC</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CS(=O)(=O)c1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccc(Br)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccc(OC)cc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)OC(=O)C[C@H](N)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](N)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O.[Cl-]</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O)O.[Cl-]</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)C.[Cl-]</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)[C@H](N)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O.[Cl-]</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(O)[C@H](N)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC[C@H](C)[C@H](N)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N=C(N)NCCC[C@H](N)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](C(=O)O)c1ccccc1</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CC(=O)O)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CCC(=O)O)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CO)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccc(O)cc1)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccccc1)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1cnc[nH]1)C(=O)O</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>53 rows × 2048 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                    0     1     2     3     \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                              0     0     0     0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                     0     0     0     0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                    0     0     0     0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                               0     0     0     0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                  0     0     0     0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                   0     0     0     0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                      0     0     0     0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                 0     0     0     0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                       0     0     0     0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                             0     0     0     0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                   0     0     0     0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                             0     0     0     0   \n",
       "C=CC(=O)NC(C)C                                         0     0     0     0   \n",
       "C=CC(=O)OC                                             0     0     0     0   \n",
       "C=CC(=O)OCC                                            0     0     0     0   \n",
       "C=CC(=O)OCCCC                                          0     0     0     0   \n",
       "C=CC(=O)OCc1ccccc1                                     0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                  0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                              0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                   0     0     0     0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                        0     0     0     0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                  0     0     0     0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                             0     0     0     0   \n",
       "C=CC(C)=O                                              0     0     0     0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...     0     0     0     0   \n",
       "C=CCCCCOC(C)=O                                         0     0     0     0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                   0     0     0     0   \n",
       "C=CCc1ccc(OC)cc1                                       0     0     0     0   \n",
       "C=CP(=O)(OCC)OCC                                       0     0     0     0   \n",
       "C=CS(=O)(=O)c1ccccc1                                   0     0     0     0   \n",
       "C=Cc1ccc(Br)cc1                                        0     0     0     0   \n",
       "C=Cc1ccc(OC)cc1                                        0     0     0     0   \n",
       "C=Cc1ccccc1                                            0     0     0     0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                          0     0     0     0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C            0     0     0     0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                 0     0     0     0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]               0     0     0     0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...     0     0     0     0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...     0     0     0     0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...     0     0     0     0   \n",
       "CC(C)[C@H](N)C(=O)O                                    0     0     0     0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....     0     0     0     0   \n",
       "CC(O)[C@H](N)C(=O)O                                    0     0     0     0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                               0     0     0     0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                               0     0     0     0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                0     0     0     0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                 0     0     0     0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                0     0     0     0   \n",
       "N[C@@H](CO)C(=O)O                                      0     0     0     0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                       0     0     0     0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                            0     0     0     0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                               0     0     0     0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                             0     0     0     0   \n",
       "\n",
       "                                                    4     5     6     7     \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                              0     0     0     0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                     0     0     0     0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                    0     0     0     0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                               0     0     0     0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                  0     0     0     0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                   0     0     0     0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                      0     0     0     0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                 0     0     0     0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                       0     0     0     0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                             0     0     0     0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                   0     0     0     0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                             0     0     0     0   \n",
       "C=CC(=O)NC(C)C                                         0     1     0     0   \n",
       "C=CC(=O)OC                                             0     0     0     0   \n",
       "C=CC(=O)OCC                                            0     0     0     0   \n",
       "C=CC(=O)OCCCC                                          0     0     0     0   \n",
       "C=CC(=O)OCc1ccccc1                                     0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                  0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                              0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                   0     0     0     0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                        0     0     0     0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                  0     0     0     0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                             0     0     0     0   \n",
       "C=CC(C)=O                                              0     0     0     0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...     0     0     0     0   \n",
       "C=CCCCCOC(C)=O                                         0     0     0     0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                   0     0     0     0   \n",
       "C=CCc1ccc(OC)cc1                                       0     0     0     0   \n",
       "C=CP(=O)(OCC)OCC                                       0     0     0     0   \n",
       "C=CS(=O)(=O)c1ccccc1                                   0     0     0     0   \n",
       "C=Cc1ccc(Br)cc1                                        0     0     0     0   \n",
       "C=Cc1ccc(OC)cc1                                        0     0     0     0   \n",
       "C=Cc1ccccc1                                            0     0     0     0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                          0     0     0     0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C            0     1     1     0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                 0     0     1     0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]               0     1     1     0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...     0     1     1     0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...     0     1     1     0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...     0     1     1     0   \n",
       "CC(C)[C@H](N)C(=O)O                                    0     0     0     0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....     0     1     1     0   \n",
       "CC(O)[C@H](N)C(=O)O                                    0     0     0     0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                               0     0     0     0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                               0     1     0     0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                0     0     0     0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                 0     0     0     0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                0     0     0     0   \n",
       "N[C@@H](CO)C(=O)O                                      0     0     0     0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                       0     0     0     0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                            0     0     0     0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                               0     0     0     0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                             0     0     0     0   \n",
       "\n",
       "                                                    8     9     ...  2038  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                              0     0  ...     0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                     0     0  ...     0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                    0     0  ...     0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                               0     0  ...     0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                  0     0  ...     0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                   0     0  ...     0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                      0     0  ...     0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                 0     0  ...     0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                       0     0  ...     0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                             0     0  ...     0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                   0     0  ...     0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                             0     0  ...     0   \n",
       "C=CC(=O)NC(C)C                                         0     0  ...     0   \n",
       "C=CC(=O)OC                                             0     0  ...     0   \n",
       "C=CC(=O)OCC                                            0     0  ...     0   \n",
       "C=CC(=O)OCCCC                                          0     0  ...     0   \n",
       "C=CC(=O)OCc1ccccc1                                     0     0  ...     0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                  0     0  ...     0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                              0     1  ...     0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                   0     0  ...     0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                        0     0  ...     0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                  0     0  ...     0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                             0     0  ...     0   \n",
       "C=CC(C)=O                                              0     0  ...     0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...     0     0  ...     0   \n",
       "C=CCCCCOC(C)=O                                         0     0  ...     0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                   0     0  ...     0   \n",
       "C=CCc1ccc(OC)cc1                                       0     0  ...     0   \n",
       "C=CP(=O)(OCC)OCC                                       0     0  ...     0   \n",
       "C=CS(=O)(=O)c1ccccc1                                   0     0  ...     0   \n",
       "C=Cc1ccc(Br)cc1                                        0     0  ...     0   \n",
       "C=Cc1ccc(OC)cc1                                        0     0  ...     0   \n",
       "C=Cc1ccccc1                                            0     0  ...     0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                          0     0  ...     0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C            0     0  ...     0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                 0     0  ...     0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]               0     0  ...     0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...     0     0  ...     0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...     0     0  ...     0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...     0     0  ...     0   \n",
       "CC(C)[C@H](N)C(=O)O                                    0     0  ...     0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....     0     0  ...     0   \n",
       "CC(O)[C@H](N)C(=O)O                                    0     0  ...     0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                               0     0  ...     0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                               0     0  ...     0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                0     0  ...     0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                 0     0  ...     0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                0     0  ...     0   \n",
       "N[C@@H](CO)C(=O)O                                      0     0  ...     0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                       0     0  ...     0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                            0     0  ...     0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                               0     0  ...     0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                             0     0  ...     0   \n",
       "\n",
       "                                                    2039  2040  2041  2042  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                              0     0     0     0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                     0     0     0     0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                    0     0     0     0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                               0     0     0     0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                  0     0     0     0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                   0     0     0     0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                      0     0     0     0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                 0     0     0     0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                       0     0     0     0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                             0     0     0     0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                   0     0     0     0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                             0     0     0     0   \n",
       "C=CC(=O)NC(C)C                                         0     0     0     0   \n",
       "C=CC(=O)OC                                             0     0     0     0   \n",
       "C=CC(=O)OCC                                            0     0     0     0   \n",
       "C=CC(=O)OCCCC                                          0     0     0     0   \n",
       "C=CC(=O)OCc1ccccc1                                     0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                  0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                              0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                   0     0     0     0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                        0     0     0     0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                  0     0     0     0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                             0     0     0     0   \n",
       "C=CC(C)=O                                              0     0     0     0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...     0     0     0     0   \n",
       "C=CCCCCOC(C)=O                                         0     0     0     0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                   0     0     0     0   \n",
       "C=CCc1ccc(OC)cc1                                       0     0     0     0   \n",
       "C=CP(=O)(OCC)OCC                                       0     0     0     0   \n",
       "C=CS(=O)(=O)c1ccccc1                                   0     0     0     0   \n",
       "C=Cc1ccc(Br)cc1                                        0     0     0     0   \n",
       "C=Cc1ccc(OC)cc1                                        0     0     0     0   \n",
       "C=Cc1ccccc1                                            0     0     0     0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                          0     0     0     0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C            0     0     0     0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                 0     0     0     0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]               0     0     0     0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...     0     0     0     0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...     0     0     0     0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...     0     0     0     0   \n",
       "CC(C)[C@H](N)C(=O)O                                    0     0     0     0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....     0     0     0     0   \n",
       "CC(O)[C@H](N)C(=O)O                                    0     0     0     0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                               0     0     0     0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                               0     0     0     0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                0     0     0     0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                 0     0     0     0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                0     0     0     0   \n",
       "N[C@@H](CO)C(=O)O                                      0     0     0     0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                       0     0     0     0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                            0     0     0     0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                               0     0     0     0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                             0     0     0     0   \n",
       "\n",
       "                                                    2043  2044  2045  2046  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                              0     0     0     0   \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                     0     0     0     0   \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                    0     0     0     0   \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                               0     0     0     0   \n",
       "Cc1ccccc1-c1ccccc1C=O                                  0     0     0     0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                   0     0     0     0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                      0     0     0     0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                 0     0     0     0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                       0     0     0     0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                             0     0     0     0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                   0     0     0     0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                             0     0     0     0   \n",
       "C=CC(=O)NC(C)C                                         0     0     0     0   \n",
       "C=CC(=O)OC                                             0     0     0     0   \n",
       "C=CC(=O)OCC                                            0     0     0     0   \n",
       "C=CC(=O)OCCCC                                          0     0     0     0   \n",
       "C=CC(=O)OCc1ccccc1                                     0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                  0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                              0     0     0     0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                   0     0     0     0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                        0     0     0     0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                  0     0     0     0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                             0     0     0     0   \n",
       "C=CC(C)=O                                              0     0     0     0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...     0     0     0     0   \n",
       "C=CCCCCOC(C)=O                                         0     0     0     0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                   0     0     0     0   \n",
       "C=CCc1ccc(OC)cc1                                       0     0     0     0   \n",
       "C=CP(=O)(OCC)OCC                                       0     0     0     0   \n",
       "C=CS(=O)(=O)c1ccccc1                                   0     0     0     0   \n",
       "C=Cc1ccc(Br)cc1                                        0     0     0     0   \n",
       "C=Cc1ccc(OC)cc1                                        0     0     0     0   \n",
       "C=Cc1ccccc1                                            0     0     0     0   \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                          0     0     0     0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C            0     0     0     1   \n",
       "CC(C)(C)[C@H](N)C(=O)O                                 0     0     0     0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]               0     0     0     1   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...     0     0     0     1   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...     0     0     0     1   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...     0     0     0     1   \n",
       "CC(C)[C@H](N)C(=O)O                                    0     0     0     0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....     0     0     0     1   \n",
       "CC(O)[C@H](N)C(=O)O                                    0     0     0     0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                               0     0     0     0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                               0     0     0     0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                                0     0     0     0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                                 0     0     0     0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                0     0     0     0   \n",
       "N[C@@H](CO)C(=O)O                                      0     0     1     0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                       0     0     0     0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                            0     0     0     0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                               0     0     0     0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                             0     0     0     0   \n",
       "\n",
       "                                                    2047  \n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                              0  \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC                     0  \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12                    0  \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                               0  \n",
       "Cc1ccccc1-c1ccccc1C=O                                  0  \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12                   0  \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2                      0  \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12                 0  \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12                       0  \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                             0  \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12                   0  \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                             0  \n",
       "C=CC(=O)NC(C)C                                         0  \n",
       "C=CC(=O)OC                                             0  \n",
       "C=CC(=O)OCC                                            0  \n",
       "C=CC(=O)OCCCC                                          0  \n",
       "C=CC(=O)OCc1ccccc1                                     0  \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                  0  \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                              0  \n",
       "C=CC(=O)Oc1ccc(F)cc1                                   0  \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                        0  \n",
       "C=CC(=O)Oc1cccc(OC)c1                                  0  \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                             0  \n",
       "C=CC(C)=O                                              0  \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...     0  \n",
       "C=CCCCCOC(C)=O                                         0  \n",
       "C=CCc1ccc(OC)c(OC)c1                                   0  \n",
       "C=CCc1ccc(OC)cc1                                       0  \n",
       "C=CP(=O)(OCC)OCC                                       0  \n",
       "C=CS(=O)(=O)c1ccccc1                                   0  \n",
       "C=Cc1ccc(Br)cc1                                        0  \n",
       "C=Cc1ccc(OC)cc1                                        0  \n",
       "C=Cc1ccccc1                                            0  \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                          0  \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C            0  \n",
       "CC(C)(C)[C@H](N)C(=O)O                                 0  \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]               0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...     0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...     0  \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...     0  \n",
       "CC(C)[C@H](N)C(=O)O                                    0  \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....     0  \n",
       "CC(O)[C@H](N)C(=O)O                                    0  \n",
       "CC[C@H](C)[C@H](N)C(=O)O                               0  \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                               0  \n",
       "N[C@@H](C(=O)O)c1ccccc1                                0  \n",
       "N[C@@H](CC(=O)O)C(=O)O                                 0  \n",
       "N[C@@H](CCC(=O)O)C(=O)O                                0  \n",
       "N[C@@H](CO)C(=O)O                                      0  \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                       0  \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                            0  \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                               0  \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                             0  \n",
       "\n",
       "[53 rows x 2048 columns]"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(smi_mf_map).T"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3b0fa5d6",
   "metadata": {},
   "source": [
    "## MBTR"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "6c84e3f5",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:54.256344Z",
     "start_time": "2022-08-22T07:33:53.810255Z"
    }
   },
   "outputs": [],
   "source": [
    "mbtr_parameter_dict = {'k1':{\n",
    "                             \"geometry\": {\"function\": \"atomic_number\"},\n",
    "                             \"grid\": {\"min\": 0, \"max\": 8, \"n\": 10, \"sigma\": 0.1}},\n",
    "                       'k2':{\n",
    "                            \"geometry\": {\"function\": \"inverse_distance\"},\n",
    "                            \"grid\": {\"min\": 0, \"max\": 4, \"n\": 10, \"sigma\": 0.1},\n",
    "                            \"weighting\": {\"function\": \"exponential\", \"scale\": 0.5, \"cutoff\": 1e-3}},\n",
    "                       'k3':{\n",
    "                            \"geometry\": {\"function\": \"cosine\"},\n",
    "                            \"grid\": {\"min\": -1, \"max\": 4, \"n\": 10, \"sigma\": 0.1},\n",
    "                            \"weighting\": {\"function\": \"exponential\", \"scale\": 0.5, \"cutoff\": 1e-3}},\n",
    "                       'periodic':False,'normalization':'l2_each'\n",
    "                      }\n",
    "\n",
    "\n",
    "biaryl_smi_mbtr_map = {}\n",
    "olefin_smi_mbtr_map = {}\n",
    "tdg_smi_mbtr_map = {}\n",
    "\n",
    "for smi in biaryl_smi_set:\n",
    "    biaryl_smi_mbtr_map[smi] = calc_Dscribe_Desc(smi,smi_atoms_map,\n",
    "                               reactant_atom_species,mbtr_parameter_dict,type_='MBTR')\n",
    "for smi in olefin_smi_set:\n",
    "    olefin_smi_mbtr_map[smi] = calc_Dscribe_Desc(smi,smi_atoms_map,\n",
    "                               reactant_atom_species,mbtr_parameter_dict,type_='MBTR')\n",
    "for smi in tdg_smi_set:\n",
    "    tdg_smi_mbtr_map[smi] = calc_Dscribe_Desc(smi,smi_atoms_map,\n",
    "                            tdg_atom_species,mbtr_parameter_dict,type_='MBTR')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "15b3befc",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:55.248571Z",
     "start_time": "2022-08-22T07:33:55.226509Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
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       "      <th>CCc1ccccc1-c1cc(F)ccc1C=O</th>\n",
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       "      <th>Cc1ccccc1-c1ccccc1C=O</th>\n",
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       "      <td>0.000281</td>\n",
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       "                                        5     6     7     8     9     ...  \\\n",
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       "\n",
       "                                        3316  3317  3318  3319  \n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                0.0   0.0   0.0   0.0  \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC       0.0   0.0   0.0   0.0  \n",
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       "Cc1ccccc1-c1cc(F)ccc1C=O                 0.0   0.0   0.0   0.0  \n",
       "Cc1ccccc1-c1ccccc1C=O                    0.0   0.0   0.0   0.0  \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12     0.0   0.0   0.0   0.0  \n",
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       "O=Cc1ccc2ccccc2c1-c1ccccc1               0.0   0.0   0.0   0.0  \n",
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       "\n",
       "[12 rows x 3320 columns]"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(biaryl_smi_mbtr_map).T"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "96a1aaf8",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:57.185069Z",
     "start_time": "2022-08-22T07:33:57.157517Z"
    },
    "scrolled": true
   },
   "outputs": [
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccc([N+](=O)[O-])cc1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.581356</td>\n",
       "      <td>0.000250</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1cccc(OC)c1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.695891</td>\n",
       "      <td>0.000299</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(=O)Oc1ccccc1-c1ccccc1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.626089</td>\n",
       "      <td>0.000269</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(C)=O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.827295</td>\n",
       "      <td>0.000355</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.290713</td>\n",
       "      <td>0.000125</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCCCCOC(C)=O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.864267</td>\n",
       "      <td>0.000371</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCc1ccc(OC)c(OC)c1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.785121</td>\n",
       "      <td>0.000337</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CCc1ccc(OC)cc1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.770606</td>\n",
       "      <td>0.000331</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CP(=O)(OCC)OCC</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.890527</td>\n",
       "      <td>0.000382</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=CS(=O)(=O)c1ccccc1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.700575</td>\n",
       "      <td>0.000301</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccc(Br)cc1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.663233</td>\n",
       "      <td>0.000285</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccc(OC)cc1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.745421</td>\n",
       "      <td>0.000320</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>C=Cc1ccccc1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.711584</td>\n",
       "      <td>0.000305</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>21 rows × 3320 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                    0         1         2     \\\n",
       "C=CC(=O)NC(C)C                                       0.0  0.874843  0.000375   \n",
       "C=CC(=O)OC                                           0.0  0.804648  0.000345   \n",
       "C=CC(=O)OCC                                          0.0  0.832358  0.000357   \n",
       "C=CC(=O)OCCCC                                        0.0  0.857637  0.000368   \n",
       "C=CC(=O)OCc1ccccc1                                   0.0  0.704479  0.000302   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0.0  0.609338  0.000262   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0.0  0.663764  0.000285   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0.0  0.609338  0.000262   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0.0  0.581356  0.000250   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0.0  0.695891  0.000299   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0.0  0.626089  0.000269   \n",
       "C=CC(C)=O                                            0.0  0.827295  0.000355   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0.0  0.290713  0.000125   \n",
       "C=CCCCCOC(C)=O                                       0.0  0.864267  0.000371   \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0.0  0.785121  0.000337   \n",
       "C=CCc1ccc(OC)cc1                                     0.0  0.770606  0.000331   \n",
       "C=CP(=O)(OCC)OCC                                     0.0  0.890527  0.000382   \n",
       "C=CS(=O)(=O)c1ccccc1                                 0.0  0.700575  0.000301   \n",
       "C=Cc1ccc(Br)cc1                                      0.0  0.663233  0.000285   \n",
       "C=Cc1ccc(OC)cc1                                      0.0  0.745421  0.000320   \n",
       "C=Cc1ccccc1                                          0.0  0.711584  0.000305   \n",
       "\n",
       "                                                    3     4     5     6     \\\n",
       "C=CC(=O)NC(C)C                                       0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OC                                           0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCC                                          0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCCCC                                        0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCc1ccccc1                                   0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0.0   0.0   0.0   0.0   \n",
       "C=CC(C)=O                                            0.0   0.0   0.0   0.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0.0   0.0   0.0   0.0   \n",
       "C=CCCCCOC(C)=O                                       0.0   0.0   0.0   0.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0.0   0.0   0.0   0.0   \n",
       "C=CCc1ccc(OC)cc1                                     0.0   0.0   0.0   0.0   \n",
       "C=CP(=O)(OCC)OCC                                     0.0   0.0   0.0   0.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                 0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccc(Br)cc1                                      0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccc(OC)cc1                                      0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccccc1                                          0.0   0.0   0.0   0.0   \n",
       "\n",
       "                                                    7     8     9     ...  \\\n",
       "C=CC(=O)NC(C)C                                       0.0   0.0   0.0  ...   \n",
       "C=CC(=O)OC                                           0.0   0.0   0.0  ...   \n",
       "C=CC(=O)OCC                                          0.0   0.0   0.0  ...   \n",
       "C=CC(=O)OCCCC                                        0.0   0.0   0.0  ...   \n",
       "C=CC(=O)OCc1ccccc1                                   0.0   0.0   0.0  ...   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0.0   0.0   0.0  ...   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0.0   0.0   0.0  ...   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0.0   0.0   0.0  ...   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0.0   0.0   0.0  ...   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0.0   0.0   0.0  ...   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0.0   0.0   0.0  ...   \n",
       "C=CC(C)=O                                            0.0   0.0   0.0  ...   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0.0   0.0   0.0  ...   \n",
       "C=CCCCCOC(C)=O                                       0.0   0.0   0.0  ...   \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0.0   0.0   0.0  ...   \n",
       "C=CCc1ccc(OC)cc1                                     0.0   0.0   0.0  ...   \n",
       "C=CP(=O)(OCC)OCC                                     0.0   0.0   0.0  ...   \n",
       "C=CS(=O)(=O)c1ccccc1                                 0.0   0.0   0.0  ...   \n",
       "C=Cc1ccc(Br)cc1                                      0.0   0.0   0.0  ...   \n",
       "C=Cc1ccc(OC)cc1                                      0.0   0.0   0.0  ...   \n",
       "C=Cc1ccccc1                                          0.0   0.0   0.0  ...   \n",
       "\n",
       "                                                    3310  3311  3312  3313  \\\n",
       "C=CC(=O)NC(C)C                                       0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OC                                           0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCC                                          0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCCCC                                        0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCc1ccccc1                                   0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0.0   0.0   0.0   0.0   \n",
       "C=CC(C)=O                                            0.0   0.0   0.0   0.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0.0   0.0   0.0   0.0   \n",
       "C=CCCCCOC(C)=O                                       0.0   0.0   0.0   0.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0.0   0.0   0.0   0.0   \n",
       "C=CCc1ccc(OC)cc1                                     0.0   0.0   0.0   0.0   \n",
       "C=CP(=O)(OCC)OCC                                     0.0   0.0   0.0   0.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                 0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccc(Br)cc1                                      0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccc(OC)cc1                                      0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccccc1                                          0.0   0.0   0.0   0.0   \n",
       "\n",
       "                                                    3314  3315  3316  3317  \\\n",
       "C=CC(=O)NC(C)C                                       0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OC                                           0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCC                                          0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCCCC                                        0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)OCc1ccccc1                                   0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0.0   0.0   0.0   0.0   \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0.0   0.0   0.0   0.0   \n",
       "C=CC(C)=O                                            0.0   0.0   0.0   0.0   \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0.0   0.0   0.0   0.0   \n",
       "C=CCCCCOC(C)=O                                       0.0   0.0   0.0   0.0   \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0.0   0.0   0.0   0.0   \n",
       "C=CCc1ccc(OC)cc1                                     0.0   0.0   0.0   0.0   \n",
       "C=CP(=O)(OCC)OCC                                     0.0   0.0   0.0   0.0   \n",
       "C=CS(=O)(=O)c1ccccc1                                 0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccc(Br)cc1                                      0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccc(OC)cc1                                      0.0   0.0   0.0   0.0   \n",
       "C=Cc1ccccc1                                          0.0   0.0   0.0   0.0   \n",
       "\n",
       "                                                    3318  3319  \n",
       "C=CC(=O)NC(C)C                                       0.0   0.0  \n",
       "C=CC(=O)OC                                           0.0   0.0  \n",
       "C=CC(=O)OCC                                          0.0   0.0  \n",
       "C=CC(=O)OCCCC                                        0.0   0.0  \n",
       "C=CC(=O)OCc1ccccc1                                   0.0   0.0  \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                0.0   0.0  \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                            0.0   0.0  \n",
       "C=CC(=O)Oc1ccc(F)cc1                                 0.0   0.0  \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                      0.0   0.0  \n",
       "C=CC(=O)Oc1cccc(OC)c1                                0.0   0.0  \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                           0.0   0.0  \n",
       "C=CC(C)=O                                            0.0   0.0  \n",
       "C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(...   0.0   0.0  \n",
       "C=CCCCCOC(C)=O                                       0.0   0.0  \n",
       "C=CCc1ccc(OC)c(OC)c1                                 0.0   0.0  \n",
       "C=CCc1ccc(OC)cc1                                     0.0   0.0  \n",
       "C=CP(=O)(OCC)OCC                                     0.0   0.0  \n",
       "C=CS(=O)(=O)c1ccccc1                                 0.0   0.0  \n",
       "C=Cc1ccc(Br)cc1                                      0.0   0.0  \n",
       "C=Cc1ccc(OC)cc1                                      0.0   0.0  \n",
       "C=Cc1ccccc1                                          0.0   0.0  \n",
       "\n",
       "[21 rows x 3320 columns]"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(olefin_smi_mbtr_map).T"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "57f94517",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:33:58.272920Z",
     "start_time": "2022-08-22T07:33:58.245320Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
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       "      <td>0.000333</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CCC(=O)O)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.813535</td>\n",
       "      <td>0.000349</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CO)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.850240</td>\n",
       "      <td>0.000365</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.730340</td>\n",
       "      <td>0.000313</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccc(O)cc1)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.759116</td>\n",
       "      <td>0.000326</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccccc1)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.768327</td>\n",
       "      <td>0.000330</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1cnc[nH]1)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.792098</td>\n",
       "      <td>0.000340</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>20 rows × 950 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                    0         1         2    \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                       0.0  0.859732  0.000369   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C         0.0  0.888648  0.000381   \n",
       "CC(C)(C)[C@H](N)C(=O)O                              0.0  0.899013  0.000386   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]            0.0  0.890550  0.000382   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...  0.0  0.833551  0.000358   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...  0.0  0.826816  0.000355   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...  0.0  0.896066  0.000385   \n",
       "CC(C)[C@H](N)C(=O)O                                 0.0  0.897022  0.000385   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....  0.0  0.895293  0.000384   \n",
       "CC(O)[C@H](N)C(=O)O                                 0.0  0.871668  0.000374   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                            0.0  0.899013  0.000386   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                            0.0  0.883496  0.000379   \n",
       "N[C@@H](C(=O)O)c1ccccc1                             0.0  0.738803  0.000317   \n",
       "N[C@@H](CC(=O)O)C(=O)O                              0.0  0.774856  0.000333   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                             0.0  0.813535  0.000349   \n",
       "N[C@@H](CO)C(=O)O                                   0.0  0.850240  0.000365   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                    0.0  0.730340  0.000313   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                         0.0  0.759116  0.000326   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                            0.0  0.768327  0.000330   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                          0.0  0.792098  0.000340   \n",
       "\n",
       "                                                    3    4    5    6    7    \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                       0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C         0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                              0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]            0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...  0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...  0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...  0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                 0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....  0.0  0.0  0.0  0.0  0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                 0.0  0.0  0.0  0.0  0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                            0.0  0.0  0.0  0.0  0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                            0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                             0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                              0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                             0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](CO)C(=O)O                                   0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                    0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                         0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                            0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                          0.0  0.0  0.0  0.0  0.0   \n",
       "\n",
       "                                                    8    9    ...  940  941  \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                       0.0  0.0  ...  0.0  0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C         0.0  0.0  ...  0.0  0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                              0.0  0.0  ...  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]            0.0  0.0  ...  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...  0.0  0.0  ...  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...  0.0  0.0  ...  0.0  0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...  0.0  0.0  ...  0.0  0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                 0.0  0.0  ...  0.0  0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....  0.0  0.0  ...  0.0  0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                 0.0  0.0  ...  0.0  0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                            0.0  0.0  ...  0.0  0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                            0.0  0.0  ...  0.0  0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                             0.0  0.0  ...  0.0  0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                              0.0  0.0  ...  0.0  0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                             0.0  0.0  ...  0.0  0.0   \n",
       "N[C@@H](CO)C(=O)O                                   0.0  0.0  ...  0.0  0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                    0.0  0.0  ...  0.0  0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                         0.0  0.0  ...  0.0  0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                            0.0  0.0  ...  0.0  0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                          0.0  0.0  ...  0.0  0.0   \n",
       "\n",
       "                                                    942  943  944  945  946  \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                       0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C         0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                              0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]            0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...  0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...  0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...  0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                 0.0  0.0  0.0  0.0  0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....  0.0  0.0  0.0  0.0  0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                 0.0  0.0  0.0  0.0  0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                            0.0  0.0  0.0  0.0  0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                            0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                             0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                              0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                             0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](CO)C(=O)O                                   0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                    0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                         0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                            0.0  0.0  0.0  0.0  0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                          0.0  0.0  0.0  0.0  0.0   \n",
       "\n",
       "                                                    947  948  949  \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                       0.0  0.0  0.0  \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C         0.0  0.0  0.0  \n",
       "CC(C)(C)[C@H](N)C(=O)O                              0.0  0.0  0.0  \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]            0.0  0.0  0.0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...  0.0  0.0  0.0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...  0.0  0.0  0.0  \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...  0.0  0.0  0.0  \n",
       "CC(C)[C@H](N)C(=O)O                                 0.0  0.0  0.0  \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....  0.0  0.0  0.0  \n",
       "CC(O)[C@H](N)C(=O)O                                 0.0  0.0  0.0  \n",
       "CC[C@H](C)[C@H](N)C(=O)O                            0.0  0.0  0.0  \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                            0.0  0.0  0.0  \n",
       "N[C@@H](C(=O)O)c1ccccc1                             0.0  0.0  0.0  \n",
       "N[C@@H](CC(=O)O)C(=O)O                              0.0  0.0  0.0  \n",
       "N[C@@H](CCC(=O)O)C(=O)O                             0.0  0.0  0.0  \n",
       "N[C@@H](CO)C(=O)O                                   0.0  0.0  0.0  \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                    0.0  0.0  0.0  \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                         0.0  0.0  0.0  \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                            0.0  0.0  0.0  \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                          0.0  0.0  0.0  \n",
       "\n",
       "[20 rows x 950 columns]"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(tdg_smi_mbtr_map).T"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5a8173f3",
   "metadata": {},
   "source": [
    "## LMBTR"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "4a671d76",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:34:21.087951Z",
     "start_time": "2022-08-22T07:34:00.979662Z"
    }
   },
   "outputs": [],
   "source": [
    "lmbtr_parameter_dict = {\"k2\":{\n",
    "                                \"geometry\": {\"function\": \"distance\"},\n",
    "                                \"grid\": {\"min\": 0, \"max\": 5, \"n\": 100, \"sigma\": 0.1},\n",
    "                                \"weighting\": {\"function\": \"exponential\", \"scale\": 0.5, \"cutoff\": 1e-3},\n",
    "                              },\n",
    "                        \"k3\":{\n",
    "                                \"geometry\": {\"function\": \"cosine\"},\n",
    "                                \"grid\": {\"min\": -1, \"max\": 4, \"n\": 100, \"sigma\": 0.1},\n",
    "                                \"weighting\": {\"function\": \"exponential\", \"scale\": 0.5, \"cutoff\": 1e-3},\n",
    "                             },\n",
    "                        \"periodic\":False,\"normalization\":\"l2_each\"\n",
    "                       }\n",
    "\n",
    "biaryl_smi_lmbtr_map = {}\n",
    "olefin_smi_lmbtr_map = {}\n",
    "tdg_smi_lmbtr_map = {}\n",
    "\n",
    "for smi in biaryl_smi_set:\n",
    "    biaryl_smi_lmbtr_map[smi] = calc_Dscribe_Desc(smi,smi_atoms_map,\n",
    "                                reactant_atom_species,lmbtr_parameter_dict,type_='LMBTR')\n",
    "    \n",
    "for smi in olefin_smi_set:\n",
    "    olefin_smi_lmbtr_map[smi] = calc_Dscribe_Desc(smi,smi_atoms_map,\n",
    "                                reactant_atom_species,lmbtr_parameter_dict,type_='LMBTR')\n",
    "    \n",
    "for smi in tdg_smi_set:\n",
    "    tdg_smi_lmbtr_map[smi] = calc_Dscribe_Desc(smi,smi_atoms_map,\n",
    "                             tdg_atom_species,lmbtr_parameter_dict,type_='LMBTR')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "51c8c912",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:34:21.464500Z",
     "start_time": "2022-08-22T07:34:21.445068Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
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       "\n",
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       "\n",
       "                                        ...  12590  12591  12592  12593  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O               ...    0.0    0.0    0.0    0.0   \n",
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       "\n",
       "                                        12594  12595  12596  12597  12598  \\\n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                 0.0    0.0    0.0    0.0    0.0   \n",
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       "Cc1ccccc1-c1ccccc1C=O                     0.0    0.0    0.0    0.0    0.0   \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12      0.0    0.0    0.0    0.0    0.0   \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2         0.0    0.0    0.0    0.0    0.0   \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12    0.0    0.0    0.0    0.0    0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12          0.0    0.0    0.0    0.0    0.0   \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                0.0    0.0    0.0    0.0    0.0   \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12      0.0    0.0    0.0    0.0    0.0   \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                                        12599  \n",
       "CCc1ccccc1-c1cc(F)ccc1C=O                 0.0  \n",
       "COc1cc(C=O)c(-c2cccc3ccccc23)cc1OC        0.0  \n",
       "Cc1ccccc1-c1c(C=O)ccc2ccc3ccccc3c12       0.0  \n",
       "Cc1ccccc1-c1cc(F)ccc1C=O                  0.0  \n",
       "Cc1ccccc1-c1ccccc1C=O                     0.0  \n",
       "O=Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12      0.0  \n",
       "O=Cc1cc2c(cc1-c1cccc3ccccc13)OCO2         0.0  \n",
       "O=Cc1ccc2ccc3ccccc3c2c1-c1cccc2ccccc12    0.0  \n",
       "O=Cc1ccc2ccccc2c1-c1cccc2ccccc12          0.0  \n",
       "O=Cc1ccc2ccccc2c1-c1ccccc1                0.0  \n",
       "O=Cc1ccccc1-c1ccc(C(F)(F)F)c2ccccc12      0.0  \n",
       "O=Cc1ccccc1-c1cccc2ccccc12                0.0  \n",
       "\n",
       "[12 rows x 12600 columns]"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(biaryl_smi_lmbtr_map).T"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "52b84b48",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:34:21.871694Z",
     "start_time": "2022-08-22T07:34:21.846048Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
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       "      <td>...</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "<p>21 rows × 12600 columns</p>\n",
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       "\n",
       "                                                    12598  12599  \n",
       "C=CC(=O)NC(C)C                                        0.0    0.0  \n",
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       "C=CC(=O)OCc1ccccc1                                    0.0    0.0  \n",
       "C=CC(=O)Oc1ccc(Br)cc1                                 0.0    0.0  \n",
       "C=CC(=O)Oc1ccc(C(C)=O)cc1                             0.0    0.0  \n",
       "C=CC(=O)Oc1ccc(F)cc1                                  0.0    0.0  \n",
       "C=CC(=O)Oc1ccc([N+](=O)[O-])cc1                       0.0    0.0  \n",
       "C=CC(=O)Oc1cccc(OC)c1                                 0.0    0.0  \n",
       "C=CC(=O)Oc1ccccc1-c1ccccc1                            0.0    0.0  \n",
       "C=CC(C)=O                                             0.0    0.0  \n",
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       "C=CCCCCOC(C)=O                                        0.0    0.0  \n",
       "C=CCc1ccc(OC)c(OC)c1                                  0.0    0.0  \n",
       "C=CCc1ccc(OC)cc1                                      0.0    0.0  \n",
       "C=CP(=O)(OCC)OCC                                      0.0    0.0  \n",
       "C=CS(=O)(=O)c1ccccc1                                  0.0    0.0  \n",
       "C=Cc1ccc(Br)cc1                                       0.0    0.0  \n",
       "C=Cc1ccc(OC)cc1                                       0.0    0.0  \n",
       "C=Cc1ccccc1                                           0.0    0.0  \n",
       "\n",
       "[21 rows x 12600 columns]"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(olefin_smi_lmbtr_map).T"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "75710f2f",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-08-22T07:34:22.244196Z",
     "start_time": "2022-08-22T07:34:22.218742Z"
    },
    "scrolled": true
   },
   "outputs": [
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](N)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O.[Cl-]</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O)O.[Cl-]</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)C.[Cl-]</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)[C@H](N)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O.[Cl-]</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(O)[C@H](N)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC[C@H](C)[C@H](N)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N=C(N)NCCC[C@H](N)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](C(=O)O)c1ccccc1</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CC(=O)O)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CCC(=O)O)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](CO)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccc(O)cc1)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1ccccc1)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>N[C@@H](Cc1cnc[nH]1)C(=O)O</th>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>20 rows × 5700 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                    0     1     2     3     \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]             0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0.0   0.0   0.0   0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                  0.0   0.0   0.0   0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0.0   0.0   0.0   0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                  0.0   0.0   0.0   0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                              0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CO)C(=O)O                                    0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0.0   0.0   0.0   0.0   \n",
       "\n",
       "                                                    4     5     6     7     \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]             0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0.0   0.0   0.0   0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                  0.0   0.0   0.0   0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0.0   0.0   0.0   0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                  0.0   0.0   0.0   0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0.0   0.0   0.0   0.0   \n",
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       "N[C@@H](CC(=O)O)C(=O)O                               0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CO)C(=O)O                                    0.0   0.0   0.0   0.0   \n",
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       "N[C@@H](Cc1ccccc1)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0.0   0.0   0.0   0.0   \n",
       "\n",
       "                                                    8     9     ...  5690  \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0.0   0.0  ...   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0.0   0.0  ...   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0.0   0.0  ...   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]             0.0   0.0  ...   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0.0   0.0  ...   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0.0   0.0  ...   0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0.0   0.0  ...   0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                  0.0   0.0  ...   0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0.0   0.0  ...   0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                  0.0   0.0  ...   0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0.0   0.0  ...   0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0.0   0.0  ...   0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                              0.0   0.0  ...   0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0.0   0.0  ...   0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0.0   0.0  ...   0.0   \n",
       "N[C@@H](CO)C(=O)O                                    0.0   0.0  ...   0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0.0   0.0  ...   0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0.0   0.0  ...   0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             0.0   0.0  ...   0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0.0   0.0  ...   0.0   \n",
       "\n",
       "                                                    5691  5692  5693  5694  \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0.0   0.0   0.0   0.0   \n",
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       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0.0   0.0   0.0   0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                  0.0   0.0   0.0   0.0   \n",
       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0.0   0.0   0.0   0.0   \n",
       "CC(O)[C@H](N)C(=O)O                                  0.0   0.0   0.0   0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                              0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CO)C(=O)O                                    0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0.0   0.0   0.0   0.0   \n",
       "\n",
       "                                                    5695  5696  5697  5698  \\\n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)(C)C          0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](N)C(=O)O                               0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)C[NH3+])C(=O)O.[Cl-]             0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0.0   0.0   0.0   0.0   \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0.0   0.0   0.0   0.0   \n",
       "CC(C)[C@H](N)C(=O)O                                  0.0   0.0   0.0   0.0   \n",
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       "CC(O)[C@H](N)C(=O)O                                  0.0   0.0   0.0   0.0   \n",
       "CC[C@H](C)[C@H](N)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N[C@@H](C(=O)O)c1ccccc1                              0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0.0   0.0   0.0   0.0   \n",
       "N[C@@H](CO)C(=O)O                                    0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             0.0   0.0   0.0   0.0   \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0.0   0.0   0.0   0.0   \n",
       "\n",
       "                                                    5699  \n",
       "CC(C)(C)OC(=O)C[C@H](N)C(=O)O                        0.0  \n",
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       "CC(C)(C)[C@H](N)C(=O)O                               0.0  \n",
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       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=...   0.0  \n",
       "CC(C)(C)[C@H](NC(=O)[C@@H]([NH3+])c1ccccc1)C(=O...   0.0  \n",
       "CC(C)(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)C(C)(C)...   0.0  \n",
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       "CC(C)[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O....   0.0  \n",
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       "CC[C@H](C)[C@H](N)C(=O)O                             0.0  \n",
       "N=C(N)NCCC[C@H](N)C(=O)O                             0.0  \n",
       "N[C@@H](C(=O)O)c1ccccc1                              0.0  \n",
       "N[C@@H](CC(=O)O)C(=O)O                               0.0  \n",
       "N[C@@H](CCC(=O)O)C(=O)O                              0.0  \n",
       "N[C@@H](CO)C(=O)O                                    0.0  \n",
       "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O                     0.0  \n",
       "N[C@@H](Cc1ccc(O)cc1)C(=O)O                          0.0  \n",
       "N[C@@H](Cc1ccccc1)C(=O)O                             0.0  \n",
       "N[C@@H](Cc1cnc[nH]1)C(=O)O                           0.0  \n",
       "\n",
       "[20 rows x 5700 columns]"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd.DataFrame.from_dict(tdg_smi_lmbtr_map).T"
   ]
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