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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics

Fig. 7

Illustration of how the correct resonance structure is found for template extraction. The example shows the addition of two, resonance stabilized butenyl radicals. In order to form the shown product, the reaction should take place between two primary radicals. In the first step, the database identifier is interpreted. The algorithm of JNI-InChI returns the secondary radical. The next step generates all possible combinations of electron localizations. In the third step, the number of atoms that make up the reactive moiety is determined for each combination. Finally, the combination that gives rise to the fewest reactive atoms is chosen as correct, localized representation of the reaction in the database

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