molflux[lightning]>=0.5.0
torch-geometric>=2.5.0
e3nn
torchani!=2.2.4

[ase]
rdkit
ase

[dev]
nox[uv]
pre-commit

[docs]
sphinx!=5.1.0
sphinx-sitemap
sphinx-inline-tabs
sphinx-book-theme
sphinx_design
sphinx-toolbox
sphinx_togglebutton
jupytext>=1.11.2
myst-nb
ipywidgets
rdkit>=2023.9.1
matplotlib
ase

[openeye]
openeye-toolkits

[openmm]
rdkit

[rdkit]
rdkit

[tests]
coverage[toml]
coverage-badge
pytest
h5py

[typing]
mypy
types-PyYAML
types-setuptools
