diffdock / pre-requirements.txt
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Update pre-requirements.txt
df3b79c
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==2.1.0+cu118
torch_geometric
-f https://download.pytorch.org/whl/torch/
-f https://data.pyg.org/whl/torch-2.1.0+cu118.html