Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 1. Extraction of Topological Properties
Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez‐Nieto · Journal of Chemical Information and Computer Sciences · 2004
In this paper, a new representation model using the existing cycles in the topological structure of the molecules is proposed. Extracting all cycles of a molecule, its topological structure can be represented by means of a weighted, colored, and nondirected graph named "cycle graph", where the nodes represent the cycles in the molecule and the edges the common nodes among those cycles. In this paper, the capacity of cycle graph for the extraction of topological descriptors contributing appropriate measures of complexity, cyclicity, and symmetry of cyclical systems is presented.