numpy>=2.0
scipy>=1.12
rdkit>=2024.3
h5py>=3.10
biotite>=1.0
more-itertools>=10.0

[dev]
matplotlib
jupyter
ipykernel
py3Dmol
ruff==0.16.0
mypy==2.3.0
build
twine

[docs]
mkdocs-material>=9.5
mkdocstrings[python]>=0.24
ruff==0.16.0

[interactions]
prolif>=2.0
MDAnalysis
