importlib-resources
setuptools<82.0.0
numpy<2.0.0
scipy
pandas
rich
pillow
matplotlib
anytree
networkx
rdkit
mdtraj
openmm
lammps<=2024.08.29

[chemdb]
cirpy
pubchempy
chemspipy

[interactive]
jupyterlab
ipywidgets==8.0.4
nglview==3.0.6
py3Dmol

[test]
pytest>=6.1.2
pytest-runner
pytest-cov
codecov
