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Fig. 11 | Journal of Cheminformatics

Fig. 11

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

Fig. 11

Generic example of the algorithm to construct a connected graph for disconnected reaction centers. Red atoms are reactive atoms whose environment is changed by the reaction, black ones have no change in environment. The first step finds the shortest path between each pair of two reactive atoms. The number of bonds in these paths are used to construct the connected distance graph. In a second step, the minimal spanning graph is determined from which the smallest connected graph of the reactive atoms is constructed in the final step

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