Conference papers
Using Constraint Programming to Generate Benzenoid Structures in Theoretical Chemistry
Abstract : Benzenoids are a subfamily of hydrocarbons (molecules that are only made of hydrogen and carbon atoms) whose carbon atoms form hexagons. These molecules are widely studied in theoretical chemistry and have a lot of concrete applications. Therefore, generating benzenoids which have certain structural properties (e.g. having a given number of hexagons or having a particular structure from a graph viewpoint) is an interesting and important problem. It constitutes a preliminary step for studying their chemical properties. In this paper, we show that modeling this problem in Choco Solver and just letting its search engine generate the solutions is a fast enough and very flexible approach. It can allow to generate many different kinds of benzenoids with predefined structural properties by posting new constraints, saving the efforts of developing bespoke algorithmic methods for each kind of benzenoids.
https://hal-amu.archives-ouvertes.fr/hal-02931934
Contributor : Cyril Terrioux Connect in order to contact the contributor
Submitted on : Tuesday, February 16, 2021 - 10:23:28 AM
Last modification on : Wednesday, November 3, 2021 - 7:31:47 AM
Long-term archiving on: : Monday, May 17, 2021 - 6:38:42 PM
Contributor : Cyril Terrioux Connect in order to contact the contributor
Submitted on : Tuesday, February 16, 2021 - 10:23:28 AM
Last modification on : Wednesday, November 3, 2021 - 7:31:47 AM
Long-term archiving on: : Monday, May 17, 2021 - 6:38:42 PM
File
Generation_benzenoides(1).pdf
Files produced by the author(s)