Fig. 4
From: Metabolic disassembler for understanding and predicting the biosynthetic units of natural products
Distinguishing stereoisomers and double and aromatic bonds. (a) Example of distinguishing stereoisomers by RDKit.D-glucose with unclear stereoisomerism at 1-OH and α-D-glucose were regarded as being included in the target structure, whereas β-D-Glucose and α-D-Mannose were not. (b) Example of distinguishing double and aromatic bonds. Structure 1 was not regarded as being included in Structure 2 when using the HasSubstructMatch method in RDKit, because it distinguishes double and aromatic bonds (in red)