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Dependencies
- joblib >=1.3.2
- map4 >=1.1.3
- matplotlib >=3.10.1
- numba >=0.61.2
- numpy >=2.1.0
- pandas >=2.2.1
- pooch >=1.8.2
- rdkit >=2024.9.6
- scikit-fingerprints >=1.15.0
- scipy >=1.14.2
- tqdm >=4.67.1
6 optional dependencies
- cuml-cu12[gpu-cu12]
- cuml-cu13[gpu-cu13]
- cupy-cuda12x[gpu-cu12]
- cupy-cuda13x[gpu-cu13]
- pynndescent[cpu]
- umap-learn[cpu]