Classify

Classify

CLASSIFY is InfoChem's reaction classification algorithm, developed to automatic categorize 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:

  • organize large reaction databases (e.g. select subsets of reactions, define groups of analogous reactions in large sets, etc.)
  • organize large hit lists of reactions
  • provide a unique identifier to link different reaction databases in a chemically intelligent way

CLASSIFY considers the structural environment in spheres around the reacting centers (calculated with the integrated algorithm ICMAP) and combines center and structural information in a unique identifier (the "ClassCode"), which characterizes the chemical transformation occurring in the reaction.

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