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Dependencies
- click <9.0.0,>=8.1.0
- napistu-torch >=0.3.8
- numpy >=1.20.0
- pandas >=1.3.0
- pydantic >=2.0.0
- rich <14.0.0,>=13.0.0
- scikit-learn >=1.0.0
- torch >=2.0.0
19 optional dependencies
- biopython[dev]
- biopython[protein]
- black[dev]
- fair-esm[dev]
- fair-esm[protein]
- lightning[dev]
- lightning[lightning]
- pytest[dev]
- rdkit[dev]
- rdkit[metabolite]
- ruff[dev]
- torch-geometric[dev]
- torch-geometric[pyg]
- torch-scatter[dev]
- torch-scatter[pyg]
- torch-sparse[dev]
- torch-sparse[pyg]
- wandb[dev]
- wandb[lightning]