numpy>=1.24.0
scipy>=1.10.0
networkx>=3.1
rdkit>=2023.9.1

[dev]
pytest>=7.0
pytest-cov
sphinx>=7.0
sphinx-rtd-theme
sphinx-autodoc-typehints
myst-parser
nbsphinx
nbconvert

[ml]
scikit-learn>=1.3

[viz]
matplotlib>=3.7.0
pandas>=1.5.0
