torch==1.9.0
torch-scatter -f https://data.pyg.org/whl/torch-1.9.0+cu111.html
torch-cluster -f https://data.pyg.org/whl/torch-1.9.0+cu111.html
torch-spline-conv -f https://data.pyg.org/whl/torch-1.9.0+cu111.html
torch-sparse ==0.6.12 
torch-geometric
transformers 
torchmetrics 
scikit-learn 
tqdm 
pandas 
biopython 
matplotlib 
pdb2pqr 
pyquaternion 
dill==0.3.5 
py3dmol 
rdkit-pypi
