A line graph algorithm for clustering chemical structures based on common substructural cores
John W. Raymond, Peter Willett · White Rose Research Online (University of Leeds, The University of Sheffield, University of York) · 2003
There is a need among chemists for the ability to cluster large numbers of chemical structures based on the presence of common substructural templates.This paper describes a simple algorithm for this task that is based on a line graph interpretation of the proximity graph and on a graph representation of 2D chemical structures.This permits the use of a graph-theoretic similarity measure based on the maximum common edge subgraph to determine the appropriate substructural template needed by the algorithm.