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Dependencies
- numpy <2.0.0,>=1.22.0
20 optional dependencies
- bandit[dev]
- biopython[full]
- biopython[dev]
- black[dev]
- cupy[gpu]
- h5py[dev]
- h5py[full]
- isort[dev]
- mdanalysis[structure]
- mypy[dev]
- myst-parser[docs]
- pandas[dev]
- pandas[full]
- pip-audit[dev]
- pytest[dev]
- pytest-cov[dev]
- rdkit[molecules]
- ruff[dev]
- sphinx[docs]
- sphinx-rtd-theme[docs]