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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "qsprpred"
dynamic = ["version"]
description = "A cheminformatics package for training and testing QSAR/QSPR models"
readme = { file = "README.md", content-type = "text/markdown" }
requires-python = ">=3.7"
license = { file = "LICENSE" } # Can anybody add the license?
keywords = ["qsar", "machine learning", "cheminformatics"]
# authors = [{ name = "Name of the Person", email = "email of the person" }]
# maintainers = [{ name = "Name of the Person", email = "email of the person" }]
classifiers = [
"Development Status :: 4 - Beta",
"Operating System :: OS Independent", # We tested it on Mac and Windows as well?
"Programming Language :: Python",
"Programming Language :: Python :: 3.10", # Anybody tested it on 3.11?
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3 :: Only",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
"parameterized",
"numpy >= 1.19, <1.24.0",
"scikit-learn >= 1.0.2",
"pandas >= 1.2.2",
"matplotlib >= 2.0",
"chembl_structure_pipeline >= 1.2.0",
"rdkit",
"optuna",
"gitpython",
"xgboost",
"boruta",
"tqdm",
"sklearn-json @ git+https://github.com/OlivierBeq/sklearn-json.git#egg=sklearn-json",
"papyrus_scripts @ git+https://github.com/OlivierBeq/Papyrus-scripts.git",
]
[project.optional-dependencies]
deep = ["torch >= 1.7.0"]
extra = ["mold2-pywrapper", "padel-pywrapper >= 1.0.2.post1", "Mordred", "biopython", "prodec"]
full = [
"torch >= 1.7.0",
"mold2-pywrapper",
"padel-pywrapper >= 1.0.2.post1",
"Mordred",
"biopython",
"prodec",
]
[tool.setuptools.packages.find]
where = ["."]
[project.urls]
homepage = "https://github.com/CDDLeiden/QSPRPred"
repository = "https://github.com/CDDLeiden/QSPRPred"
# documentation = "https://readthedocs.org" # Can anybody add the link?
[tool.setuptools]
include-package-data = true
[tool.setuptools.dynamic]
version = {file = "qsprpred/VERSION.txt"}