scikit-learn==1.0.2
lightgbm==3.3.2
rdkit-pypi==2022.3.2.1
thermo==0.2.13
pint
pyarrow
pydantic
networkx
graphviz
pydot

[test]
seaborn
ipykernel
ipython
pytest
black
pylint
tqdm
mkdocs-material
mkdocs-jupyter
