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pyproject.toml
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[build-system]
requires = ["flit_core >=3.2,<4"]
build-backend = "flit_core.buildapi"
[project]
name = "e3fp"
version = "1.2.7"
requires-python = ">=3.9, <3.14"
description = "Molecular 3D fingerprinting"
readme = "README.rst"
authors = [
{name = "Seth Axen", email = "[email protected]"},
]
license = {file = "LICENSE.txt"}
keywords = ["e3fp", "3d", "molecule", "fingerprint", "conformer"]
classifiers = [
"Programming Language :: Python",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3.13",
"License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
"Operating System :: OS Independent",
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"Intended Audience :: Developers",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries :: Python Modules",
]
dependencies = [
"mmh3>=2.3.1",
"numpy>=1.11.3",
"rdkit>=2016.03.4",
"scipy>=0.18.0",
"sdaxen_python_utilities>=0.1.5",
"smart_open>=1.8.3",
]
[project.optional-dependencies]
optional = [
"h5py",
"mpi4py",
"numba",
"six", # needed by standardiser, but not listed as a dependency
"standardiser",
]
test = [
"mock",
"pytest",
"pytest-cov",
"e3fp[optional]",
]
docs = [
"sphinx",
"sphinxcontrib-programoutput",
"sphinx-rtd-theme",
]
dev = [
"e3fp[docs]",
"e3fp[test]",
]
[project.urls]
Homepage = "https://github.com/keiserlab/e3fp"
Download = "https://github.com/keiserlab/e3fp/tarball/{version}"
[project.scripts]
e3fp-fingerprint = "e3fp.fingerprint.generate:main"
e3fp-conformer = "e3fp.conformer.generate:main"
[tool.pytest.ini_options]
addopts = "-ra -q"
testpaths = ["e3fp/test"]
# https://github.com/astral-sh/uv/issues/6281
[tool.uv]
constraint-dependencies = ["numba>=0.60.0"]
# Resolve dependencies separately for each Python version
environments = [
"python_version>='3.13'",
"python_version=='3.12'",
"python_version=='3.11'",
"python_version=='3.10'",
"python_version=='3.9'",
]