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Dependencies
- boruta
- chembl-structure-pipeline >=1.2.0
- gbmtsplits
- gitpython
- jsonpickle
- matplotlib >=2.0
- ml2json
- mlchemad
- mols2grid
- numpy
- optuna
- pandas >=1.2.2
- papyrus-scripts
- parameterized
- pebble
- rdkit
- scikit-learn >=1.0.2
- tqdm
- xgboost
17 optional dependencies
- biopython[extra]
- chemprop[chemprop]
- dask[extra]
- isort[dev]
- mold2-pywrapper[extra]
- mordred[extra]
- padel-pywrapper[extra]
- pre-commit[dev]
- prodec[extra]
- pytest[dev]
- qsprpred[dev]
- qsprpred[full]
- rdkit[chemprop]
- ruff[dev]
- signature-pywrapper[extra]
- torch[deep]
- yapf[dev]