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. 2023 Dec 26;64(1):9–17. doi: 10.1021/acs.jcim.3c01250

Figure 2.

Figure 2

Construction of the condensed graph of reaction (CGR) of an example reaction. The vertices and edges are obtained as the union of the respective reactant and product vertices and edges. The features are obtained as a combination of the reactant (white background) and product (gray background) features for atoms and bonds.