numpy<3.0,>=1.26.4
torch<3.0,>=2.4.0
torch_geometric<3.0,>=2.6.1
rich
scipy<2.0,>=1.12.0
pydantic~=2.11.7
networkx<4.0,>=3.2
joblib
appdirs
loguru
rdkit
pandas
orbit-count
numba<0.62.0,>=0.60.0
scikit-learn<2.0,>=1.6.1
tabpfn==2.0.9
fcd~=1.2.2

[dev]
pytest
pytest-xdist
pyprojroot
ipython
ruff
pre-commit
ipykernel
grakel
pytest-profiling
mkdocs
mkdocstrings
mkdocs-material
mkdocstrings-python
mkdocs-terminal
tabulate
jinja2
seaborn
tueplots
typer
