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Fig. 3 | Journal of Cheminformatics

Fig. 3

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

Fig. 3

From reaction database entry to reaction network: the first step consists of extracting information for each reaction in the database, such as the atom–atom mapping. The second step analyzes this information and converts it into a reaction template. A number of these templates can be used in a third step to generate a synthesis tree or a reaction network. A CHEMKIN® network is a possible data source as well. This results in the possibility of using such a network to construct a database as preprocessing step

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