InfoChem's reaction classification algorithm CLASSIFY is the only method on the market for the automatic categorization of reactions according to the type of chemical transformation they represent.
Thanks to the exceptionally rapid search in millions of reaction categories CLASSIFY can be used to:
The basic idea is to consider the structural environment in spheres around the reacting centers (broken bonds in reactants and made bonds in products) and to combine center and structural information in a unique identifier.
CLASSIFY first determines the atom-atom mappings and reaction centers (sites) with the integrated algorithm ICMAP. Based on this information CLASSIFY assigns to each processed reaction a set of numeric values ("ClassCodes") characterizing the chemical transformation occurring in the reaction.
Last modification: July 18, 2011.
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