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Dependencies
44 optional dependencies
- ase[aimnet2]
- ase[selection]
- ase[xtb]
- ase[all]
- build[test]
- build[all]
- dscribe[all]
- dscribe[selection]
- geometric[all]
- geometric[xtb]
- h5py[all]
- h5py[ml]
- hdbscan[all]
- hdbscan[selection]
- matplotlib[all]
- matplotlib[selection]
- mdanalysis[selection]
- mdanalysis[all]
- mlatom[ml]
- mlatom[all]
- openbabel[openbabel]
- openbabel[all]
- pandas[selection]
- pandas[ml]
- pandas[all]
- pyh5md[all]
- pyh5md[ml]
- pytest[test]
- pytest[all]
- rdkit[all]
- rdkit[conformer]
- scikit-learn[all]
- scikit-learn[selection]
- sphinx[docs]
- sphinx[all]
- sphinx-rtd-theme[docs]
- sphinx-rtd-theme[all]
- torch[aimnet2]
- torch[all]
- torch[ml]
- torchani[all]
- torchani[ml]
- twine[all]
- twine[test]