On the Recognition of Composed Systems of Stereocenters in Molecular Graph Theory by Wreath Products

Bernd GUENTHER* and Jochen ZUEGGE

Beilstein-Institut
Trakehner Strasse 7-9, 60487 Frankfurt, Germany

(Received: April 26, 2007; Accepted for publication: June 28, 2007; Published on Web: August 2, 2007)

We are going to demonstrate how group theory can be used for the detection, classification and validation of systems of related stereo centers in molecules. At the core of the formalism, which is suitable for computer programming and has been tested against ten million organic compounds, lies an analysis of the transformational properties of the molecule in terms of the action of those symmetry operations that conform to its graph theoretical structure while possibly modifying its stereochemical properties.

Keywords: Group actions, Wreath products, Molecular graphs, Stereochemistry, Graph automorphism groups, Graph canonisation


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