biotite>=1.2
numpy
threadpoolctl>=3.6
pandas
pydantic
tqdm
peppr>=0.13
voronotalt>=1.1
rdkit>=2025.09.1
pyarrow
omegaconf
duckdb>=1.5
cloudpathlib<0.26,>=0.25

[data]
google-cloud-storage
gcsfs
numba

[dev]
plinder[data,lint,test,type]

[docs]
itables
jupyter-sphinx
jupyterlab_myst
jupytext
myst-nb
myst-parser[linkify]
numpydoc
pydata-sphinx-theme==0.15.4
sphinx
sphinx-copybutton
sphinx-design
sphinx-gallery
mols2grid
matplotlib

[eval]
posebusters>=0.6.5

[lint]
ruff==0.9.4
pre-commit==2.21.0

[loader]
torch

[plots]
matplotlib
seaborn
mols2grid
matplotlib_venn
scipy

[test]
tox>=4
pytest==7.2.0
pytest-cov==4.0.0
pytest-xdist==3.6.1
tomli>=2
build
setuptools_scm[toml]

[type]
mypy==1.18.2
cloudpathlib<0.26,>=0.25
types-PyYAML
types-requests
