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Computing cyclic invariants for molecular graphs
Author(s) -
Berger Franziska,
Gritzmann Peter,
de Vries Sven
Publication year - 2017
Publication title -
networks
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.977
H-Index - 64
eISSN - 1097-0037
pISSN - 0028-3045
DOI - 10.1002/net.21757
Subject(s) - computer science , graph , ring (chemistry) , set (abstract data type) , theoretical computer science , construct (python library) , molecular graph , chemistry , organic chemistry , programming language
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