chemap
matchms>=0.19.0
numba
numpy>=2.0
pandas
scikit-learn
tensorboard
torch>=2.4
tqdm
matplotlib>=3.8.3

[dev]
bump2version
isort>=4.2.5
ruff
pytest
pytest-cov
sphinx!=3.2.0,<4.0.0,>=3.0.0
sphinx_rtd_theme
sphinxcontrib-apidoc
yapf

[train]
rdkit
