Fig. 7: Substructure extraction.
From: Single-step retrosynthesis prediction by leveraging commonly preserved substructures
a Collecting atom environments, the atom environments of fingerprints 2076081310 and 897554406 in the product and the retrieved candidates are highlighted in green and blue, respectively. b Virtual number labeling and substructure isolation, the virtually labeled substructures are highlighted in green. c Model input, which is the SMILES strings of the substructures followed by the SMILES of fragments. The virtually labeled atoms are highlighted in green. “∣” in the model input is a special character indicating the beginning of product fragments' SMILES strings.
