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pyproject.toml
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[build-system]
requires = ["setuptools>=45", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "molmetrics"
version = "0.1.0"
description = "A package to calculate metrics for 3D molecular structures"
authors = [{name = "Ameya Daigavane", email = "[email protected]"}]
license = {text = "MIT"}
readme = "README.md"
requires-python = ">=3.7"
classifiers = [
"Programming Language :: Python :: 3",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
]
dependencies = [
"rdkit",
"ase",
"openbabel-wheel",
"jax",
"numpy",
"scipy",
"pandas",
"posebusters",
"e3nn_jax",
]
keywords = ["molecular", "metrics", "3D", "structures"]
[project.urls]
Homepage = "https://github.com/atomicarchitects/molmetrics"
[project.optional-dependencies]
dev = ["pytest", "ruff"]
[tool.setuptools]
packages = ["molmetrics", "molmetrics.rdkit"]