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Dependencies
- ipykernel >=7.2.0
- keras >=3.13.2
- legendkit >=0.3.6
- meeko >=0.6.1
- mols2grid >=2.2.0
- notebook >=7.5.4
- numpy >=2.4.3
- pandas >=3.0.1
- prolif >=2.1.0
- rdkit >=2025.9.6
- safe-mol ==0.1.13
- scikeras <0.14.0,>=0.13.0
- scikit-learn ==1.6.1
- scipy >=1.17.1
- seaborn >=0.13.2
- splito >=0.1.4
- torch >=2.10.0
- tqdm >=4.67.3
- transformers ==4.51.0
- umap-learn >=0.5.11
- xgboost >=3.2.0
1 optional dependencies
- vina[vina]