numpy
pandas
pyyaml
biopython
rdkit
gemmi
packaging

[acceptance]
marimo<0.24,>=0.23

[analysis]
scipy
scikit-learn
prolif
pdb2pqr
matplotlib
seaborn

[boltz-community]
boltz-community[cuda]==2.10.12

[boltz1]
boltz==1.0.0

[boltz2]
boltz[cuda]<3,>=2.0.0

[development]
black>=23.0.0
build>=1.2.0
ruff>=0.1.0

[docs]
mkdocs>=1.5.0
mkdocs-material>=9.5.0
mkdocstrings[python]>=0.24.0
mkdocs-autorefs>=0.5.0
black>=23.0.0
ruff>=0.1.0

[openfold3]
openfold3

[test]
pytest>=7.0.0
pytest-cov>=4.0.0
pytest-mock>=3.10.0

[tutorials]
marimo<0.24,>=0.23
