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Dependencies
- e3nn
- molflux >=0.5.0
- torchani !=2.2.4
- torch-geometric >=2.5.0
27 optional dependencies
- ase[docs]
- ase[ase]
- coverage[tests]
- coverage-badge[tests]
- h5py[tests]
- ipywidgets[docs]
- jupytext[docs]
- matplotlib[docs]
- mypy[typing]
- myst-nb[docs]
- nox[dev]
- openeye-toolkits[openeye]
- pre-commit[dev]
- pytest[tests]
- rdkit[docs]
- rdkit[rdkit]
- rdkit[openmm]
- rdkit[ase]
- sphinx[docs]
- sphinx-book-theme[docs]
- sphinx-design[docs]
- sphinx-inline-tabs[docs]
- sphinx-sitemap[docs]
- sphinx-togglebutton[docs]
- sphinx-toolbox[docs]
- types-pyyaml[typing]
- types-setuptools[typing]