TransforMol/pyproject.toml at main · rangsimanketkaew/TransforMol · GitHub

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[build-system]
requires = ["setuptools>=61", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "TransforMol"
version = "1.0.0"
description = "A Generative Transformer Model + LLM Agent as an Expert for Molecules"
authors = [{ name = "Rangsiman Ketkaew", email = "rketkaew@ethz.ch" }]
readme = "README.md"
license = { text = "MIT" }
requires-python = ">=3.10"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
dependencies = [
    "ipython",
    "numpy",
    "rdkit",
    "torch",
    "mace",
    "ase",
    "sella",
    "pandas",
    "scikit-learn",
    "openmmforcefields",
    "certifi",
    "h5py",
    "numba",
    "torch-geometric",
    # torch-cluster, torch-scatter, torch-sparse must be installed separately
    # after torch, using the matching wheel index:
    # pip install torch-scatter torch-sparse torch-cluster \
    #   -f https://data.pyg.org/whl/torch-<version>+<cu>.html
    "seaborn",
    "nglview",
    # "pyemma",
    "matplotlib",
    "mdtraj",
    "scipy",
    "tqdm",
    "ipywidgets",
    "py3Dmol",
    "langchain",
    "langchain-core",
    "langchain-anthropic",
    "langchain-openai",
    "langchain-google-genai",
    "faiss-cpu"
]

[project.optional-dependencies]
# These packages are only available via conda-forge, not PyPI.
# Install them with: conda install -c conda-forge openff-toolkit openmoltools openmm-torch=1.4
conda-only = [
    # openff-toolkit
    # openmoltools
    # openmm-torch==1.4
]

[project.urls]
Homepage = "https://github.com/rangsimanketkaew/TransforMol"

[tool.setuptools.packages.find]
where = ["."]