Computing cyclic invariants for molecular graphs1. Issue 2 (25th July 2017)

• Record Type: Journal Article
• Authors: Berger, Franziska; Gritzmann, Peter; de Vries, Sven
• Is Part Of: Networks. Volume 70:Issue 2(2017)
• Page Start: 116
• Page End: 131
• Publication Date: 2017-07-25
• Subjects: chemical graphs -- invariants -- minimum cycle basis -- efficient algorithms -- relevant cycles -- essential cycles; Network analysis (Planning) -- Periodicals; 658.4032
• DOI: 10.1002/net.21757
• Languages: English
• ISSNs: 0028-3045

Abstract

Abstract : Ring structures in molecules belong to the most important substructures for many applications in Computational Chemistry. One typical task is to find an implicit description of the ring structure of a molecule. We present efficient algorithms for cyclic graph invariants that may serve as molecular descriptors to accelerate database searches. Another task is to construct a well‐defined set of rings of a molecular graph explicitly. We give a new algorithm for computing the set of relevant cycles of a graph. © 2017 Wiley Periodicals, Inc. NETWORKS, Vol. 70(2), 116–131 2017