setup.py

import os
from glob import glob
from setuptools import setup

exec(open("exmol/version.py").read())

with open("README.md", "r", encoding="utf-8") as fh:
    long_description = fh.read()

setup(
    name="exmol",
    version=__version__,
    description="Counterfactual generation with STONED SELFIES",
    author="Aditi Seshadri, Geemi Wellawatte, Andrew White",
    author_email="andrew.white@rochester.edu",
    url="https://ur-whitelab.github.io/exmol/",
    license="MIT",
    packages=["exmol", "exmol.stoned"],
    package_data={"exmol": ["lime_data/*.txt", "lime_data/*.pb"]},
    install_requires=[
        "selfies >= 2.0.0",
        "numpy",
        "requests",
        "tqdm",
        "ratelimit",
        "rdkit",
        "scikit-learn",
        "skunk >= 0.4.0",
        "importlib-resources",
        "synspace",
        "langchain",
    ],
    test_suite="tests",
    long_description=long_description,
    long_description_content_type="text/markdown",
    classifiers=[
        "Programming Language :: Python :: 3",
        "License :: OSI Approved :: MIT License",
        "Operating System :: OS Independent",
        "Topic :: Scientific/Engineering :: Chemistry",
        "Topic :: Scientific/Engineering :: Artificial Intelligence",
        "Typing :: Typed",
    ],
)