Computing cyclic invariants for molecular graphs
Franziska Berger, Peter Gritzmann, Sven de Vries · Networks · 2017
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