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pyproject.toml
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[project]
name = "prolif"
description = "Interaction Fingerprints for protein-ligand complexes and more"
authors = [
{ name = "Cédric Bouysset", email = "[email protected]" },
]
readme = "README.rst"
requires-python = ">=3.8"
dynamic = ["version"]
classifiers = [
"Development Status :: 5 - Production/Stable",
"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",
"Programming Language :: Python :: 3.12",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
]
keywords = [
"science",
"chemistry",
"drug-design",
"cheminformatics",
"chemoinformatics",
"molecular-dynamics",
"interaction-fingerprint",
]
dependencies = [
"pandas>=1.0.0",
"numpy>=1.13.3",
"scipy>=1.3.0",
"mdanalysis>=2.2.0",
"tqdm",
"multiprocess",
"dill",
]
[project.license]
file = "LICENSE"
[project.optional-dependencies]
plots = [
"py3Dmol",
"matplotlib>=3.5",
]
tutorials = [
"rdkit",
"matplotlib>=3.7",
"seaborn<1.0",
"networkx",
"pyvis",
"prolif[plots]",
]
build = [
"build",
]
tests = [
"pytest>=6.1.2",
"pytest-cov",
"ipython",
"prolif[plots]"
]
dev = [
"prolif[build,tests]",
]
[project.urls]
Homepage = "https://github.com/chemosim-lab/ProLIF"
Documentation = "https://prolif.readthedocs.io/en/stable/"
Discussions = "https://github.com/chemosim-lab/ProLIF/discussions"
Issues = "https://github.com/chemosim-lab/ProLIF/issues"
Changelog = "https://github.com/chemosim-lab/ProLIF/blob/master/CHANGELOG.md"
[tool.setuptools]
zip-safe = false
[tool.setuptools.packages.find]
include = ["prolif*"]
[tool.setuptools.package-data]
"prolif.data" = ["*"]
"prolif.data.vina" = ["*"]
"tests" = ["*"]
"tests.plotting" = ["*"]
[tool.setuptools.dynamic]
version = { attr = "prolif._version.__version__" }
[tool.black]
line-length = 88
[tool.isort]
profile = "black"
[tool.coverage.report]
include_namespace_packages = true
exclude_lines = [
"pragma: no cover",
"def __repr__",
"if __name__ == .__main__.:",
"if .*TYPE_CHECKING:",
"@.*abstractmethod",
]
[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"