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Dependencies
- biotite >=0.35.0
- mrcfile >=1.5.0
- numba >=0.57.0
- numpy <2.3,>=1.26.4
- openmm >=8.0.0
- scipy >=1.7.0
- synth-nmr >=0.9.0
32 optional dependencies
- black[dev]
- hypothesis[test]
- hypothesis[dev]
- joblib[gnn]
- joblib[dev]
- joblib[ai]
- mrcfile[dev]
- mypy[dev]
- pandas[ai]
- pandas[dev]
- pre-commit[dev]
- psutil[dev]
- pynmrstar[dev]
- pynmrstar[test]
- pytest[dev]
- pytest-cov[dev]
- pytest-mock[dev]
- requests[dev]
- requests[test]
- ruff[dev]
- scikit-learn[gnn]
- scikit-learn[dev]
- scikit-learn[ai]
- streamlit[gui]
- torch[gnn]
- torch[dev]
- torch[plm]
- torch-geometric[dev]
- torch-geometric[gnn]
- transformers[dev]
- transformers[plm]
- types-requests[dev]