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Dependencies
- chembl-structure-pipeline
- jsonargparse >=4.17
- lightning ==2.5.1
- numpy
- pandas
- pysmiles ==1.1.2
- rdkit ==2024.3.6
- torch
- transformers
14 optional dependencies
- chebi-utils[dev]
- deepsmiles[dev]
- matplotlib[plot]
- networkx[dev]
- omegaconf[dev]
- pre-commit[linters]
- requests[dev]
- ruff[linters]
- scikit-learn[dev]
- scipy[dev]
- seaborn[plot]
- selfies[dev]
- torchmetrics[dev]
- wandb[wandb]