biopandas==0.4.1
biopython==1.79
e3nn==0.5.0
jinja2==3.1.2
joblib==1.2.0
markupsafe==2.1.1
mpmath==1.2.1
networkx==2.8.7
opt-einsum==3.3.0
opt-einsum-fx==0.1.4
packaging==21.3
pandas==1.5.0
scikit-learn==1.1.2
scipy==1.9.1
spyrmsd==0.5.2
sympy==1.11.1
spyrmsd==0.5.2
sympy==1.11.1
numpy==1.23.1
rdkit-pypi==2022.3.5
torch==1.12.1+cu113 
numpy==1.23.1
torchaudio==0.12.1
torchvision==0.13.1
-f https://download.pytorch.org/whl/torch_stable.html