numpy>=2.0.0
scipy>=1.10.0
pandas>=2.0.0
networkx>=3.0
sqlalchemy>=2.0.0
numba>=0.60.0
scikit-learn>=1.7.0
joblib>=1.5.0
pyyaml>=6.0
mdanalysis>=2.10.0
rdkit==2025.03.6
torch>=2.5.0
torch-geometric>=2.5.0

[babel]
openbabel>=3.1.1

[dev]
pytest
sphinx
twine

[vis]
matplotlib>=3.10
seaborn>=0.13
