numpy>=1.21.0
pandas>=1.3.0
scipy>=1.13.0
scikit-learn>=1.3.0
matplotlib>=3.4.0
torch>=2.0.0
einops>=0.7.0
maldiamrkit>=0.19.0

[all]
rdkit>=2026.3.1
laplace-torch<1.0,>=0.2

[dev]
pytest>=7.0.0
pytest-cov>=4.0.0
ruff>=0.1.0
pre-commit>=3.0.0
hypothesis>=6.0.0

[docs]
sphinx>=7.0.0
pydata-sphinx-theme>=0.15.0
sphinx-autodoc-typehints>=2.0.0
sphinx-design>=0.6.0
nbsphinx>=0.9.0
ipykernel>=6.0.0
ipywidgets>=8.0.0

[rdkit]
rdkit>=2026.3.1

[uncertainty]
laplace-torch<1.0,>=0.2
