From Wiener index to molecules.
In this paper we present an algorithm for the generation of molecular graphs with a given value of the Wiener index. The high number of graphs for a given value of the Wiener index is reduced thanks to the application of a set of heuristics taking into account the structural characteristics of the molecules. The selection of parameters as the interval of values for the Wiener index, the diversity and occurrence of atoms and bonds, the size and number of cycles, and the presence of structural patterns guide the processing of the heuristics generating molecular graphs with a considerable saving in computational cost. The modularity in the design of the algorithm allows it to be used as a pattern for the development of other algorithms based on different topological invariants, which allow for its use in areas of interest, say as involving combinatorial databases and screening in chemical databases.
Cerruela García
Gonzalo
G
Department of Computing and Numerical Analysis, University of Córdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 Córdoba, Spain.
Luque Ruiz
Irene
I
Gómez-Nieto
Miguel Angel
MA
Cabrero Doncel
Juan Antonio
JA
Guevara Plaza
Antonio
A