numpy<3,>=1.26
rdkit<2026,>=2025.9.1
torch<3,>=2.5
torch-geometric<3,>=2.6

[:python_version < "3.11"]
tomli>=2.0.1

[dev]
pytest>=8
pytest-cov>=6
ruff>=0.8
pre-commit>=4
build>=1.2
pip-audit>=2.7

[docs]
sphinx>=7
furo>=2024.8
sphinx-autodoc-typehints>=2
sphinx-copybutton>=0.5

[examples]
scikit-learn>=1.5
matplotlib>=3.8
jupyter>=1.0
