click
pandas
requests
rdkit==2024.09.6
numpy
scikit-learn
seaborn
matplotlib
psutil
joblib
pyzmq
acm-hamburg-legacy
chembl_structure_pipeline
fpsim2
cirpy

[dev]
build
bump-my-version
coverage[toml]
pytest
pytest-cov
ruff
sphinx
sphinx_rtd_theme
sphinx-autoapi
tox
myst_parser

[docs]
sphinx
sphinx_rtd_theme
sphinx-autoapi
myst_parser

[publishing]
build
twine
wheel
