matchms>=0.18.0
numba
numpy>=1.20.3
pandas
scikit-learn
tensorboard
torch
torchvision
tqdm
matplotlib==3.7.2

[dev]
bump2version
isort<5,>=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
