mdanalysis<3.0.0,>=2.10.0
mdtraj<2.0.0,>=1.11.1
rdkit>=2025.03.6
numpy<3.0.0,>=2.2.5
pandas<3.0.0,>=2.3.3
networkx<4.0.0,>=3.6.1
bitarray<4.0.0,>=3.0.0
numba<1.0.0,>=0.61.2
uvicorn<1.0.0,>=0.40.0
shiny<2.0.0,>=1.5.1
screeninfo<1.0.0,>=0.8.1
plotly<6.0.0,>=5.5.0
numpy_indexed<1.0.0,>=0.3.7
numba_kdtree<1.0.0,>=0.5.0
openpyxl<4.0.0,>=3.1.5
fastapi<1.0.0,>=0.128.3
pyvis<1.0.0,>=0.3.2
plotly_resampler<1.0.0,>=0.11.0
rgpack

[:python_version < "3.8"]
importlib-metadata

[testing]
setuptools
pytest
pytest-cov
