torch>=2.0.0
torch-geometric>=2.4.0
rdkit>=2023.3.1
numpy>=1.24.0
scipy>=1.10.0
pandas>=2.0.0
scikit-learn>=1.2.0
matplotlib>=3.7.0
pyyaml>=6.0
tqdm>=4.65.0

[dev]
pytest>=7.3.0
pytest-cov>=4.1.0
black>=23.0.0
ruff>=0.1.0
mypy>=1.4.0

[viz]
plotly>=5.14.0
py3Dmol>=2.0.0
seaborn>=0.12.0
ipywidgets>=8.0.0
