Representation of the molecular topology of cyclical structures by means of cycle graphs. 1. Extraction of topological properties.
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.
Cerruela García
Gonzalo
G
Department of Computing and Numerical Analysis, University of Córdoba, Campus Universitario de Rabanales, Building C2, Plant 3, E-14071 Córdoba, Spain.
Luque Ruiz
Irene
I
Gómez-Nieto
Miguel Angel
MA