more-itertools
h5py
numpy<2,>=1.21
pandas
noodles>=0.3.3
plams==1.5.1
pyparsing!=3.0.0,<3.1.0
pyyaml>=5.1
filelock
packaging>=1.16.8

[doc]
sphinx!=3.1.1,<7,>=2.1
sphinx-autodoc-typehints
sphinx_rtd_theme
nbsphinx
jupyter
pandoc

[lint]
flake8
pydocstyle[toml]>=6.1
Flake8-pyproject>=1.2.2
mypy
types-PyYAML
types-setuptools
pytest>=6.0

[test]
qmflows[test-no-optional]
rdkit>=2018.03.1

[test-no-optional]
assertionlib>=3.1.0
pytest>=6.0
pytest-cov
pytest-mock
typing_extensions
