numpy<2.0,>=1.21.0
networkx<3.0,>=2.8.0
pandas<2.0,>=1.5.0
scikit-learn<2.0,>=1.2.0
scipy<2.0,>=1.9.0
numba<1.0,>=0.56.0
joblib<2.0,>=1.2.0
tqdm<5.0,>=4.64.0
rdkit<2026.0,>=2022.9.0
matplotlib<4.0,>=3.6.0
pillow<10.0,>=9.0.0
pydot<5.0,>=4.0.1

[docs]
sphinx>=8.0
sphinx_rtd_theme>=3.0.0rc1
sphinxcontrib-bibtex>=2.6

[full]
graphviz
triton

[test]
pytest<10.0,>=8.3
