requirements.txt

--extra-index-url https://download.pytorch.org/whl/cu121

torch==2.3.1
torchvision==0.18.1
torchaudio==2.3.1
gradio-molecule3d==0.0.6
einops==0.8.0
https://data.pyg.org/whl/torch-2.3.0%2Bcu121/pyg_lib-0.4.0%2Bpt23cu121-cp311-cp311-linux_x86_64.whl
https://data.pyg.org/whl/torch-2.3.0%2Bcu121/torch_cluster-1.6.3%2Bpt23cu121-cp311-cp311-linux_x86_64.whl
https://data.pyg.org/whl/torch-2.3.0%2Bcu121/torch_scatter-2.1.2%2Bpt23cu121-cp311-cp311-linux_x86_64.whl
https://data.pyg.org/whl/torch-2.3.0%2Bcu121/torch_sparse-0.6.18%2Bpt23cu121-cp311-cp311-linux_x86_64.whl
https://data.pyg.org/whl/torch-2.3.0%2Bcu121/torch_spline_conv-1.2.2%2Bpt23cu121-cp311-cp311-linux_x86_64.whl
torch-geometric==2.6.1
scikit-learn==1.5.0
easydict==1.13
biopython==1.83
hadder==3.4
biotite==0.41.0
brotli==1.1.0
msgpack-numpy==0.4.8
transformers==4.41.2
mdtraj==1.10.2
numpy==1.26.4
huggingface_hub==0.27.0