rdkit==2026.3.1
numpy==2.2.6
selfies==1.0.2
scikit-fingerprints==2.0.0

[app]
nicegui>=3.8.0
optuna>=3.1.0
pyyaml>=6.0
altair>=5.0
pandas>=1.5.2
scikit-learn>=1.2.0
tqdm>=4.64.1
