biotite>=1.0
numpy<2
pandas
typing_extensions
pydantic
tqdm
plotly
nbformat
google-cloud-storage
gcsfs
gemmi
rdkit>=2023.9.5
pyarrow
omegaconf
mmcif
eval_type_backport
posebusters
duckdb
cloudpathlib
mols2grid
six

[dev]
plinder[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

[lint]
ruff==0.1.2
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
build==0.9.0
setuptools_scm[toml]==7.0.5

[type]
mypy==1.2.0
types-PyYAML
types-requests
