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biopandas==0.4.1 biopython==1.79 e3nn==0.5.0 jinja2==3.1.2 joblib==1.2.0 markupsafe==2.1.1 mpmath==1.2.1 networkx==2.8.7 opt-einsum==3.3.0 opt-einsum-fx==0.1.4 packaging==21.3 pandas==1.5.0 scikit-learn==1.1.2 scipy==1.9.1 spyrmsd==0.5.2 sympy==1.11.1 spyrmsd==0.5.2 sympy==1.11.1 torch==1.12.1 numpy==1.23.1 torchaudio==0.12.1 torchvision==0.13.1 rdkit-pypi==2022.3.5 torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric -f https://data.pyg.org/whl/torch-1.12.0+cu102.html |