CLASSIFY

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:

• 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

All reaction databases offered by Symyx have been processed with CLASSIFY.

How does it work?

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.

System requirements

• Recommended Hardware: Pentium III or compatible CPU (32 or 64 bit), Sun SPARC II or higher
• Operating System: Microsoft Windows 2000/XP/2003 Server, Solaris 8 or higher, Linux SLES 8/RHEL 2 or higher

Further Information

•   More information about CLASSIFY (pdf-file, 0,2 MB)
• Request more information
• Quote request

Last modification: December 9, 2009.