Fig. 6
From: Molecular representations in AI-driven drug discovery: a review and practical guide
A selection of representations for a simple esterification reaction. The atom mapped reaction is shown in the top left as a structural diagram. The atom maps are consistent between reactant and product as shown. The atom maps in the SMIRKS do not correspond to the atom maps in the full reaction. Rather, they are used to keep track of the atoms within the SMIRKS. The condensed reaction graph and corresponding signature was generated using CGRtools [73]