Fig. 3: Predicted reactions by G2Retro for two test molecules in USPTO-50K.
From: G2Retro as a two-step graph generative models for retrosynthesis prediction
a Predicted reactions by G2Retro for product “NC(=O)CNC(=O)C1CC12CCCCC2''; b Predicted reactions by G2Retro for product “CCOC(=O)c1csc(-c2ccc(F)cc2)c1''. Numbers next to each atom are the indices of the atoms. Atoms with same indices in different subfigures are corresponding to each other. Atoms and bonds colored in red are leaving groups for synthon completion. Molecules with labels ending in (a) are product/target molecules; molecules with labels ending in (b) are the ground-truth reactants in USPTO-50K; molecules with labels ending in (c–l) are the top predicted reactants.
