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pyproject.toml
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pyproject.toml
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[build-system]
requires=[
"setuptools>=61.0",
"versioningit",
]
build-backend = "setuptools.build_meta"
[project.urls]
Hompage = "https://github.com/ale94mleon/moldrug"
Documentation = "https://moldrug.readthedocs.io/en/latest/"
Discussions = "https://github.com/ale94mleon/moldrug/discussions"
Issues = "https://github.com/ale94mleon/moldrug/issues"
Changelog = "https://github.com/ale94mleon/moldrug/blob/main/docs/source/CHANGELOG.md"
[project]
name = "moldrug"
dynamic = ["version"]
description = "moldrug is a python package for drug-oriented optimization on the chemical space."
readme = "README.rst"
authors=[
{name="Alejandro Martínez-León", email="[email protected]"},
]
classifiers = [
"Development Status :: 4 - Beta",
"Operating System :: OS Independent",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: Apache Software License",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
]
keywords = [
"science",
"chemistry",
"biology",
"drug-design",
"chemoinformatics",
"genetic algorithm",
]
requires-python = ">= 3.8 , < 3.12"
dependencies = [
"crem",
"tqdm",
"numpy",
"pandas",
"pyyaml",
"dill",
"meeko>=0.4.0,<0.6.0",
"six",
"rdkit>=2022.3.5",
"scipy", # a meeko dependency
]
[project.license]
file = "LICENSE"
[project.optional-dependencies]
dev = ["requests", "pytest"]
[tool.versioningit]
default-version = "1+unknown"
[tool.versioningit.format]
distance = "{base_version}"
dirty = "{base_version}"
distance-dirty = "{base_version}"
[tool.versioningit.vcs]
method = "git"
match = ["*"]
default-tag = "0.0.0"
[tool.versioningit.write]
file = "src/moldrug/_version.py"
[tool.setuptools]
include-package-data = true
[tool.setuptools.packages.find]
where = ["src"]
[tool.setuptools.package-data]
moldrug = [
"LICENSE",
"README.rst",
"data/*/*.yml",
"data/*/*.mol",
"data/*/*.smi",
"data/*/*.pdb",
"data/*/*.pdbqt",
]
[project.scripts]
moldrug = "moldrug.cli:__moldrug_cmd"
constrainconf_moldrug = "moldrug.cli:__constraintconf_cmd"