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| pyg==0.7.1 | |
| pyyaml==6.0 | |
| scipy==1.7.3 | |
| networkx==2.6.3 | |
| biopython==1.79 | |
| rdkit-pypi==2022.03.5 | |
| e3nn==0.5.0 | |
| spyrmsd==0.5.2 | |
| pandas==1.3.5 | |
| biopandas==0.4.1 | |
| torch==1.12.1+cu113 | |
| -f https://download.pytorch.org/whl/torch/ | |
| -f https://data.pyg.org/whl/torch-1.12.1+cu113.html |