rdkit>=2021.03.1
numpy
scipy
openbabel-wheel>=3.1.1
networkx
matplotlib
cclib
py3Dmol
ipywidgets
ase

[dev]
ruff
pydocstyle
docformatter
pydoclint
pre-commit
mypy
pytest-cov
pytest
nbmake

[docs]
sphinx
pydata-sphinx-theme
sphinx-favicon
