Title :
Searching and Ranking Similar Clusters of Polyhedra in Crystal Structures
Author :
Klein, Hans-Joachim ; Mennerich, Christian
Author_Institution :
Inst. fur Inf., Univ. Kiel, Kiel
fDate :
Sept. 29 2008-Oct. 4 2008
Abstract :
A graph-based method is described for searching and ranking clusters of polyhedra in large crystallographic databases. First, embeddings of topologically equivalent substructures are determined for a given target cluster based upon a graph representation of polyhedral networks. Then, an algorithm for solving the problem of absolute orientation is applied in order to rank topologically equivalent clusters according to their geometric similarity.
Keywords :
chemistry computing; computer graphics; very large databases; crystal structures; geometric similarity; graph representation; graph-based method; large crystallographic databases; polyhedral networks; similar clusters ranking; similar clusters searching; Chemistry; Clustering algorithms; Computer applications; Crystallography; Data engineering; Geometry; Inorganic compounds; Organic compounds; Spatial databases; Testing; crystal structures; geometric similarity; polyhedral networks; substructure search; topological equivalence;
Conference_Titel :
Advanced Engineering Computing and Applications in Sciences, 2008. ADVCOMP '08. The Second International Conference on
Conference_Location :
Valencia
Print_ISBN :
978-0-7695-3369-8
Electronic_ISBN :
978-0-7695-3369-8
DOI :
10.1109/ADVCOMP.2008.34
