numpy>=1.24.0
pandas>=2.0.0
scipy>=1.10.0
scikit-learn>=1.3.0
torch>=2.0.0
torch_geometric>=2.7.0
ase>=3.22.0
rdkit>=2023.3.3
matplotlib>=3.4.0
seaborn>=0.13.0
networkx>=3.1
tqdm>=4.65.0

[dev]
pytest
pytest-cov
coverage
codecov
flake8
