numpy
pandas
pydantic<2.0,>=1.10.0
scipy>=1.7

[cheminfo]
rdkit
scikit-learn>=1.0.0

[docs]
mkdocs
mkdocs-material
mkdocs-jupyter
mkdocstrings>=0.18
mkdocstrings-python-legacy
mike

[optimization]
torch>=1.12
botorch>=0.8.4
multiprocess
plotly
formulaic>=0.6.0
cloudpickle>=2.0.0
scikit-learn>=1.0.0

[tests]
mock
mopti
pyright==1.1.305
pytest
pytest-cov
papermill
jupyter
matplotlib
