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Dependencies
- bio >=1.7.1
- chembl-structure-pipeline >=1.2.2
- duckdb >=1.2.1
- fastparquet >=2024.5.0
- h5py >=3.14.0
- huggingface-hub >=0.34.4
- lightning >=2.4
- matplotlib >=3.9.2
- numpy >=2.0
- pandarallel >=1.6.5
- pandas >=2.3.2
- polars >=1.33.0
- pyarrow >=17.0.0
- pyyaml >=6.0.1
- rdkit >=2024.3.5
- requests >=2.32.3
- safetensors >=0.6.2
- scikit-learn >=1.5.2
- scipy >=1.16.1
- seaborn >=0.13.2
- selfies >=2.1.2
- tensorboard >=2.18.0
- tensorflow >=2.18.0
- torch >=2.4
- torchmetrics >=1.4.0.post0
- torchvision
- tqdm >=4.66.5
1 optional dependencies
- ruff[dev]