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

[dev]
black
bumpversion
flake8
pytest
pytest-cov

[docs]
nbsphinx
sphinx
sphinx-argparse
sphinx-autobuild
sphinx-autoapi
sphinxcontrib-bibtex
sphinx-book-theme
nbsphinx-link
ipykernel

[notebooks]
ipykernel

[test]
parameterized>0.8
pytest>=6.2
pytest-cov
