numpy<3.0.0,>=1.20.0
biotite>=0.35.0
openmm>=8.0.0
numba>=0.57.0
synth-nmr>=0.8.0
scipy>=1.7.0

[ai]
scikit-learn>=1.0.0
joblib>=1.1.0
pandas>=1.3.0

[dev]
pytest>=7.0.0
pytest-cov>=4.0.0
black>=23.0.0
ruff>=0.1.0
mypy>=1.0.0
pytest-mock>=3.10.0
psutil>=5.9.0
pre-commit>=3.0.0
scikit-learn>=1.0.0
joblib>=1.1.0

[gnn]
torch>=2.0.0
torch_geometric>=2.4.0
scikit-learn>=1.0.0
joblib>=1.1.0

[plm]
torch>=2.0.0
transformers>=4.30.0

[test]
pynmrstar
requests
