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. 2022 Aug 4;14:52. doi: 10.1186/s13321-022-00634-3

Fig. 2.

Fig. 2

Scheme and examples of graph reduction. a The graph reduction scheme adopted in this work. The three ways of defining rings and six ways of defining features combine to eighteen types of reduced graphs. And prioritize at the ring and feature level. b Comparative examples of molecules and their reduced graphs