rmsd
rdkit
jinja2
numpy
pandas
requests
rich
scikit-learn
scipy
tqdm
jsonargparse
more_itertools
pydantic
filelock
pyyaml
hpc-funcs
ppqm
pytest

[dev]
pre-commit>=3.5
pytest-cov
autoflake
isort
matplotlib
ipywidgets
jupytext
nbconvert
nglview
pylint-pydantic

[docs]
sphinx
furo
sphinx-autodoc-typehints
sphinx-copybutton
myst-parser
sphinx-polyversion
autodoc-pydantic
