Code Box 2: SMILES Augmentation example. The augmenter object provides easy SMILES augmentation with both full randomization and by default atom-order randomization (restricted). The augmenter accepts both single SMILES strings or lists of SMILES strings. The object can be temporarily deactivated, for example during evaluation. from pysmilesutils.augment import SMILESAugmenter augmenter = SMILESAugmenter() augmenter(["Cc1ccccc1", "Oc1ccccc1"])