setup.py

from setuptools import find_packages, setup

__version__ = "1.6.1"

# Load README
with open("README.md", encoding="utf-8") as f:
    long_description = f.read()

setup(
    name="chemprop",
    author="Kyle Swanson, Kevin Yang, Wengong Jin, Lior Hirschfeld, Allison Tam",
    author_email="chemprop@mit.edu",
    description="Molecular Property Prediction with Message Passing Neural Networks",
    long_description=long_description,
    long_description_content_type="text/markdown",
    url="https://github.com/chemprop/chemprop",
    download_url=f"https://github.com/chemprop/chemprop/v_{__version__}.tar.gz",
    project_urls={
        "Documentation": "https://chemprop.readthedocs.io/en/latest/",
        "Source": "https://github.com/chemprop/chemprop",
        "PyPi": "https://pypi.org/project/chemprop/",
        "Demo": "http://chemprop.csail.mit.edu/",
    },
    license="MIT",
    packages=find_packages(),
    package_data={"chemprop": ["py.typed"]},
    entry_points={
        "console_scripts": [
            "chemprop_train=chemprop.train:chemprop_train",
            "chemprop_predict=chemprop.train:chemprop_predict",
            "chemprop_fingerprint=chemprop.train:chemprop_fingerprint",
            "chemprop_hyperopt=chemprop.hyperparameter_optimization:chemprop_hyperopt",
            "chemprop_interpret=chemprop.interpret:chemprop_interpret",
            "chemprop_web=chemprop.web.run:chemprop_web",
            "sklearn_train=chemprop.sklearn_train:sklearn_train",
            "sklearn_predict=chemprop.sklearn_predict:sklearn_predict",
        ]
    },
    install_requires=[
        "flask>=1.1.2",
        "hyperopt>=0.2.3",
        "matplotlib>=3.1.3",
        "numpy>=1.18.1",
        "pandas>=1.0.3",
        "pandas-flavor>=0.2.0",
        "scikit-learn>=0.22.2.post1",
        "sphinx>=3.1.2",
        "tensorboardX>=2.0",
        "torch>=1.4.0",
        "tqdm>=4.45.0",
        "typed-argument-parser>=1.6.1",
        "rdkit>=2020.03.1.0",
        "scipy<1.11 ; python_version=='3.7'",
        "descriptastorus<2.6.1 ; python_version=='3.7'",
        "scipy>=1.9 ; python_version=='3.8'",
        "descriptastorus>=2.6.1 ; python_version=='3.8'",
    ],
    extras_require={"test": ["pytest>=6.2.2", "parameterized>=0.8.1"]},
    python_requires=">=3.7",
    classifiers=[
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.7",
        "Programming Language :: Python :: 3.8",
        "License :: OSI Approved :: MIT License",
        "Operating System :: OS Independent",
    ],
    keywords=[
        "chemistry",
        "machine learning",
        "property prediction",
        "message passing neural network",
        "graph neural network",
    ],
)