ase==3.22.1
numpy==1.21.5
schnetpack==2.0.0
scikit_learn==1.2.1
torch==1.11.0
torch_geometric==2.1.0.post1
torch_scatter==2.0.9
tqdm==4.64.1
Bio==1.5.3
numpy==1.21.5
pymol==0.1.0
rdkit==2022.9.4