README.md

SMILESAugmentation Examples:

This folder contains examples on how SMILESAugmentation can be used to perform data augmentation for SMILES, SELFIES and reaction SMILES.

Jupyter Notebooks

• SMILES Randomizer:

  Quick example on how to use SMILESAugmentation for compound SMILES data augmentation.

• Reaction SMILES Randomizer:

  Quick example on how to use SMILESAugmentation for reaction SMILES data augmentation.

• Levenshtein Reaction SMILES Augmentation:

  Quick example on how to use SMILESAugmentation for reaction SMILES data augmentation with Levenshtein distance.

• Reaction SMILES Permutations:

  Quick example on how to use SMILESAugmentation for reaction SMILES data augmentation using reactants and products permutations.

• SELFIES Randomizer:

  Quick example on how to use SMILESAugmentation for compound SELFIES data augmentation.