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| # Install torch CPU first (must match PyG wheel version) | |
| --extra-index-url https://download.pytorch.org/whl/cpu | |
| torch==2.4.0 | |
| torchvision==0.19.0 | |
| torchaudio==2.4.0 | |
| # PyG core | |
| torch_geometric | |
| # PyG optional extensions (CPU wheels matching torch 2.4.0) | |
| --find-links https://data.pyg.org/whl/torch-2.4.0+cpu.html | |
| pyg_lib | |
| torch_scatter | |
| torch_sparse | |
| torch_cluster | |
| torch_spline_conv | |
| # MolecularDiffusion (installed from GitHub with all dependencies) | |
| git+https://github.com/pregHosh/MolCraftDiffusion.git | |
| # Dependencies not declared in pyproject.toml | |
| git+https://github.com/lcmd-epfl/cell2mol.git | |
| openbabel-wheel | |
| posebusters | |
| rmsd | |
| morfeus-ml | |
| lightning | |
| pytorch-lightning | |
| tensordict | |
| torchmetrics | |
| e3nn | |
| seaborn | |
| rich | |
| biotite | |
| datamol | |
| lmdb | |
| posecheck | |
| click | |
| psutil | |
| # App / Deployment | |
| gradio==4.42.0 | |
| gradio_client==1.3.0 | |
| huggingface-hub<0.25.0 | |