MolPILE_dataset/pyproject.toml at master · MLCIL/MolPILE_dataset · GitHub

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[project]
name = "MolPILE"
version = "1.0.0"
description = ""
authors = [
    {name = "Jakub Adamczyk (j-adamczyk)", email = "jadamczy@agh.edu.pl"},
    {name = "Franciszek Job"},
    {name = "Mateusz Król"},
    {name = "Maciej Makowski"},
    {name = "Jakub Poziemski"},
    {name = "ML & Chemoinformatics Lab (MLCIL), AGH"}
]
readme = "README.md"

requires-python = ">=3.11,<3.12"

dependencies = [
    "bokeh==3.7.2",
    "click==8.1.8",
    "datasets==4.0.0",
    "duckdb==1.3.0",
    "pandas==2.2.3",
    "polars==1.29.0",
    "pyarrow==20.0.0",
    "rapidgzip==0.14.3",
    "rdkit==2024.9.5",
    "scikit-fingerprints==1.16.0",
]

[dependency-groups]
dev = [
    "pre-commit",
    "pytest",
    "ruff"
]

visualizations = [
    "matplotlib",
    "seaborn",
]

mol2vec = [
    "deepchem==2.8.0",
    "gensim==4.3.3",
    "torch==2.8.0",
]

chemberta = [
    "accelerate==1.10.0",
    "torch==2.8.0",
    "transformers==4.55.0",
]

[tool.uv.sources]
torch = [{ index = "pytorch" }]

[[tool.uv.index]]
name = "pytorch"
url = "https://download.pytorch.org/whl/cu129"
explicit = true