Molecular representations based on SMILES strings play a pivotal role in the success of generative approaches for de novo design, however capturing information on synthetic accessibility remains challenging. Here, the authors report fragSMILES as a fragment-based molecular representation in strings that embed chemical information and molecular chirality, showing promise in generating molecules with desirable properties.
- Fabrizio Mastrolorito
- Fulvio Ciriaco
- Orazio Nicolotti
