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ICMAP

ICMAP is the reaction mapping software tool developed by InfoChem for the automatic determination of atom-by-atom mappings and reaction centers in chemical reaction equations. Reaction data may be processed by executing a batch program and by specifying an RDfile as input.
ICMAP may also be used as an ISIS/Draw Add-In and can be integrated in the ICEDIT application for Windows. In both cases it allows the interactive determination of the reaction mapping of individual reactions in a mouse click.
Average computation times faster than 20 reactions/sec enable the application of InfoChem's mapping program to huge reaction files comprising several million reactions. Independent tests by various chemical and pharmaceutical companies have shown that the capabilities and mapping functionality of ICMAP are far superior to any other commercially available tool.


How does it work?


In a first step the algorithm of ICMAP compares all reactant molecules with all product molecules to find the Minimal Chemical Distance (MCD) based on the search of the best largest common subgraph (LCS). MCD is defined as the minimal number of bond changes. The result of this first step search is an atom-atom correspondence table of the non-hydrogen atoms.
In a next step the program identifies all broken and made bonds, which results in the determination of the reaction centers.


System requirements


Further Information




Last modification: June 10, 2015.


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