typer>=0.9
pyyaml>=6

[:python_version < "3.11"]
tomli

[charges]
numpy>=1.23

[cheminformatics]
rdkit-pypi>=2022.9.5
dimorphite-dl>=1.2

[dev]
pytest>=7
pytest-cov>=4
build>=1.2

[docking]
meeko>=0.5

[md]
openff-toolkit>=0.14
openff-interchange>=0.3
openmm>=8.0

[repro]
dvc>=3.0
datalad>=0.18
