MechGraph/setup.py at main · whyujjwal/MechGraph · GitHub

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"""
MechGraph: Neuro-Symbolic Molecular Mechanism Prediction

A multimodal architecture combining Graph Neural Networks (GNN) with
Large Language Models (LLM) for predicting organic reaction mechanisms.
"""

from setuptools import setup, find_packages

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

with open("requirements.txt", "r", encoding="utf-8") as fh:
    requirements = [line.strip() for line in fh if line.strip() and not line.startswith("#")]

setup(
    name="mechgraph",
    version="0.1.0",
    author="MechGraph Team",
    description="Neuro-Symbolic Molecular Mechanism Prediction",
    long_description=long_description,
    long_description_content_type="text/markdown",
    url="https://github.com/whyujjwal/MechGraph",
    packages=find_packages(),
    classifiers=[
        "Development Status :: 3 - Alpha",
        "Intended Audience :: Science/Research",
        "License :: OSI Approved :: MIT License",
        "Operating System :: OS Independent",
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.9",
        "Programming Language :: Python :: 3.10",
        "Programming Language :: Python :: 3.11",
        "Topic :: Scientific/Engineering :: Artificial Intelligence",
        "Topic :: Scientific/Engineering :: Chemistry",
    ],
    python_requires=">=3.9",
    install_requires=requirements,
    extras_require={
        "dev": [
            "pytest>=7.0",
            "pytest-cov>=4.0",
            "black>=23.0",
            "isort>=5.12",
            "flake8>=6.0",
        ],
    },
    entry_points={
        "console_scripts": [
            "mechgraph-train=scripts.train:main",
            "mechgraph-inference=scripts.inference:main",
            "mechgraph-evaluate=scripts.evaluate:main",
        ],
    },
)