numpy<3.0,>=1.26
pandas<3.0,>=2.2
mdtraj<2.0,>=1.10
pdbfixer
openmm<9,>=8.2
biopython>=1.85
tqdm
scipy>=1.11
scikit-learn
pyyaml
setuptools<81

[dev]
build
twine
pytest
black
ruff

[inference]
torch<2.8,>=2.2

[torch]
torch<2.8,>=2.2
