scipy
matplotlib
pandas
numpy==1.26.4
rdkit==2023.9.5
scikit-learn
stk
stko
atomlite
chemiscope>0.7.3

[dev]
ruff
mypy
pip-tools
pytest<8
pytest-datadir
pytest-lazy-fixture
pytest-cov
sphinx
sphinx-copybutton
twine
sphinx_rtd_theme
