chemap
matchms>=0.19.0
numba
numpy>=2.0
onnxscript>=0.7.0
pandas<3.0
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
onnxruntime>=1.27.0

[gpu]
onnxruntime>=1.27.0

[intel]
openvino==2025.4.1
onnxruntime-openvino

[train]
rdkit
