Home // International Journal On Advances in Systems and Measurements, volume 2, numbers 2 and 3, 2009 // View article

Searching similar clusters of polyhedra in crystallographic databases

Authors:
Hans-Joachim Klein
Christian Mennerich

Keywords: Crystallographic databases, polyhedral clusters, polyhedra graphs, similarity search, ranking

Abstract:
A graph-based method is described for searching and ranking clusters of polyhedra in large crystallographic databases. It is shown how topologically equivalent substructures can be determined for a given target cluster based upon a graph representation of polyhedral networks. A mathematical modeling of geometric embeddings of polyhedral graphs is provided which can be used to define geometric similarity of polyhedral clusters. For a special kind of similarity, an algorithm for solving the problem of absolute orientation is applied in order to rank topologically equivalent clusters appropriately.

Pages: 192 to 203

Copyright: Copyright (c) to authors, 2009. Used with permission.

Publication date: December 1, 2009

Published in: journal

ISSN: 1942-261x