lightning>=2.0
numpy
pandas
rdkit
scikit-learn
scipy
torch>=2.1
astartes[molecules]
ConfigArgParse
rich
descriptastorus

[dev]
black==23.*
bumpversion
autopep8
flake8
pytest
pytest-cov
isort

[docs]
nbsphinx
sphinx
sphinx-argparse!=0.5.0
sphinx-autobuild
sphinx-autoapi
sphinxcontrib-bibtex
sphinx-book-theme
nbsphinx-link
ipykernel
docutils<0.21
readthedocs-sphinx-ext
pandoc

[hpopt]
ray[tune]
hyperopt
optuna

[notebooks]
ipykernel
matplotlib

[test]
pytest>=6.2
pytest-cov
