numpy
scipy<=1.17.1
h5py>=3.13
rdkit>=2025.3.3
tomlkit
networkx
more-itertools
typing_extensions
setuptools-git-versioning<4,>=3.0

[all]
MDANSE[ase,cli,finufft,mdanalysis,mdtraj,pymixbox]

[ase]
ase

[cli]
tqdm

[finufft]
finufft

[mdanalysis]
MDAnalysis

[mdtraj]
mdtraj

[pymixbox]
pymixbox
