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Dependencies
- biopython >=1.86
- datamol >=0.12.5
- deli >=0.2.4
- huggingface-hub >=0.23
- numpy >=2.3.5
- omegaconf >=2.3.0
- pandas >=2.3.3
- posebusters >=0.6.0
- prody >=2.6.1
- rdkit >=2025.9.1
- rich
- scikit-fmm >=2025.6.23
- scipy >=1.16.3
- spyrmsd >=0.9.0
- timm >=1.0.22
- torch >=2.9.1
- tqdm >=4.67.1
- transformers >=4.57.2
- typer >=0.20.0
3 optional dependencies
- pytest[test]
- pytest-xdist[test]
- ruff[lint]