rxn.chemutils.smiles_augmenter.SmilesAugmenter
- class rxn.chemutils.smiles_augmenter.SmilesAugmenter(augmentation_fn, augmentation_probability=1.0, shuffle=True, ignore_exceptions=True)[source]
Bases:
objectClass to augment any kind of SMILES string with the help of randomization and shuffling.
- Parameters
augmentation_fn (
Callable[[str],str]) –augmentation_probability (
float, default:1.0) –shuffle (
bool, default:True) –ignore_exceptions (
bool, default:True) –
- __init__(augmentation_fn, augmentation_probability=1.0, shuffle=True, ignore_exceptions=True)[source]
- Parameters
augmentation_fn (
Callable[[str],str]) – Function for augmenting the individual SMILES strings, such as the functions provided in smiles_randomization.py.augmentation_probability (
float, default:1.0) – Probability with which to augment individual SMILES strings.shuffle (
bool, default:True) – Whether to shuffle the order of the compounds.ignore_exceptions (
bool, default:True) – Whether to ignore the error (and return the original string) when an augmentation fails. If False, exceptions will be propagated.
Methods
__init__(augmentation_fn[, ...])- type augmentation_fn
Callable[[str],str]
augment(smiles, number_augmentations)Augment one SMILES string (of any kind).