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