numpy
pandas
pydantic>=2.5
scipy>=1.7
typing-extensions

[cheminfo]
rdkit>=2023.3.2
scikit-learn>=1.0.0
mordred

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

[optimization]
botorch>=0.9.5
multiprocess
plotly
formulaic>=1.0.1
cloudpickle>=2.0.0
sympy>=1.12
scikit-learn>=1.0.0

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

[xgb]
xgboost>=1.7.5
