| name: PhysDock | |
| channels: | |
| - conda-forge | |
| dependencies: | |
| - python=3.11 | |
| - openmmforcefields | |
| - openff-toolkit | |
| - pdbfixer | |
| - pip: | |
| - torch | |
| - torchvision | |
| - torchaudio | |
| - numpy | |
| - pandas | |
| - scipy | |
| - matplotlib | |
| - accelerate | |
| - diffusers | |
| - transformers | |
| - tokenizers | |
| - einops | |
| - deepspeed | |
| - huggingface-hub | |
| - lightning | |
| - numba | |
| - sympy | |
| - wandb | |
| - lmdb | |
| - scikit-learn | |
| - absl-py==2.1.0 | |
| - biopython==1.84 | |
| - dm-tree==0.1.8 | |
| - rdkit==2024.3.3 | |
| - ml-collections==0.1.1 | |
| - typing_extensions==4.11.0 | |
| - posebusters | |
| - mdtraj | |
| - OpenMM==8.2.0 | |