biotite>=1.0
fastpdb
numpy<2
pandas
pyarrow>=12.0
torch
torchtyping
typeguard==2.13.3
typing_extensions
pydantic>=2.0
tqdm
plotly
nbformat
google-cloud-storage
gcsfs
torch_geometric
tabulate
PyYAML
scikit-learn

[data]
fire
gemmi
networkx
scikit-learn<=1.2.2
python-graphql-client
mpire
matplotlib
seaborn
colormath

[datapy312]
fire
gemmi
networkx
scikit-learn
python-graphql-client
mpire
matplotlib
seaborn
colormath

[dev]
pinder[data,leaderboard,lint,test,type]

[docs]
jupyter-sphinx
sphinxcontrib-applehelp
sphinxcontrib-bibtex
sphinxcontrib-devhelp
sphinxcontrib-htmlhelp
sphinxcontrib-jquery
sphinxcontrib-jsmath
sphinxcontrib-qthelp
sphinxcontrib-serializinghtml
sphinx-copybutton
sphinx_design
jupyterlab_myst
myst-nb
myst-parser[linkify]
jupytext
pydata-sphinx-theme
numpydoc

[leaderboard]
quarto_cli
itables
matplotlib
seaborn

[lint]
ruff==0.4.9
pre-commit==3.6.0

[test]
tox>=4
pytest==7.2.0
pytest-cov==4.0.0
build==0.9.0
setuptools_scm[toml]==7.0.5

[type]
mypy==1.10.0
pydantic
types-PyYAML
types-requests
