Fig. 2: Substructures and predictions grouped by substructures.
From: Single-step retrosynthesis prediction by leveraging commonly preserved substructures
The retrieved candidate reactants (#2, #3 and #4) indicate that the substructures extracted from the retrieved reactant #1 is likely incorrect, because the triple bond is likely a reaction site. The extracted substructures are highlighed in green. a Product and reported reactants for the reaction. b Retrieved reactions. c Predictions from our model.
