torch-molecule/pyproject.toml at main · liugangcode/torch-molecule · GitHub

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[build-system]
requires = ["setuptools>=64", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "torch_molecule"
version = "0.1.7"
description = "Deep learning packages for molecular discovery with a simple sklearn-style interface"
authors = [{name = "Gang Liu", email = "gliu7@nd.edu"}]
readme = "README.md"
requires-python = ">=3.8"
license = {text = "MIT"}
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
dependencies = [
    "torch>=2.2.0",
    "torch-geometric>=2.6.1",
    "numpy",
    "huggingface_hub>=0.22.2",
    "joblib>=1.3.2",
    "networkx>=3.2.1",
    "rdkit>=2023.9.5",
    "scikit_learn>=1.2.2",
    "scipy>=1.14.1",
    "tqdm>=4.66.2",
    "optuna>=4.0.0",
]

[project.urls]
"Homepage" = "https://github.com/liugangcode/torch-molecule"
"Bug Tracker" = "https://github.com/liugangcode/torch-molecule"
"Documentation" = "https://liugangcode.github.io/torch-molecule/"

[tool.setuptools.packages.find]
include = ["torch_molecule*"]
exclude = [
    "private*",
    "tests*",
    "old_*.py",
    "**/old_*.py"
]

[tool.setuptools]
zip-safe = false
include-package-data = true

[tool.setuptools.package-data]
"torch_molecule" = [
    "**/*.yaml",
    "**/*.json",
    "datasets/data/*",
]

[tool.pytest.ini_options]
addopts = "--verbose"
testpaths = ["tests"]

[project.optional-dependencies]
dev = [
    "pytest>=7.0",
    "black",
    "isort",
    "flake8",
]

[tool.black]
line-length = 100
target-version = ['py38']

[tool.isort]
profile = "black"
line_length = 100