torch>=2.0
numpy>=1.24
scipy>=1.10
pandas>=2.0
scikit-learn>=1.3
pyyaml>=6.0
tqdm>=4.60
biopython>=1.80
rdkit>=2023.09
xgboost>=2.0
matplotlib>=3.7
spyrmsd>=0.6
smac>=2.0

[dev]
pytest>=7.0
pytest-cov>=4.0
ruff>=0.1.0
