molcraft/pyproject.toml at main · CompOmics/molcraft · GitHub

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[project]
name = "molcraft"
description = "Graph Neural Networks for Molecular Machine Learning"
readme = "README.md"
license = { file = "LICENSE" }
dynamic = ["version"]
authors = [
    {name = "Alexander Kensert", email = "alexander.kensert@gmail.com"}
]
keywords = [
    "python",
    "machine-learning",
    "deep-learning",
    "graph-neural-networks",
    "molecular-machine-learning",
    "molecular-graphs",
    "computational-chemistry",
    "computational-biology"
]
classifiers = [
    "Programming Language :: Python :: 3",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: POSIX :: Linux",
]
requires-python = ">=3.10"
dependencies = [
    "tensorflow>=2.16,<2.21",
    "rdkit>=2023.9.5",
    "pandas>=1.0.3",
    "ipython>=8.12.0",
    "scikit-learn>=1.7.0"
]

[project.optional-dependencies]
gpu = ["tensorflow[and-cuda]>=2.16,<2.21"]

[tool.setuptools.dynamic]
version = { attr = "molcraft.__version__" }

[project.urls]
Homepage = "https://github.com/compomics/molcraft"

[tool.setuptools.packages.find]
include = ["molcraft*"]

[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"

[tool.setuptools]
include-package-data = true