Gotta be SAFE: a new framework for molecular design
Emmanuel Noutahi, Cristian Gabellini, Michael John Craig, Jonathan S. C. Lim, Prudencio Tossou · Digital Discovery · 2024
SAFE is a novel SMILES-compatible, fragment-based molecular line notation that streamlines molecule generation tasks. Unlike existing line notations, it enforces a sequential depiction of molecular substructures, thus simplifying molecule design.