numpy>=1.21
scipy>=1.7
scikit-learn>=1.0

[benchmarks]
pandas>=1.3
matplotlib>=3.5
rdkit>=2022.9
openpyxl>=3.0

[full]
torch>=1.9
xgboost>=1.5
lightgbm>=3.3
pandas>=1.3
matplotlib>=3.5
rdkit>=2022.9
openpyxl>=3.0
pytest>=7.0

[surrogates]
torch>=1.9
xgboost>=1.5
lightgbm>=3.3
