Using Constraint Programming to Generate Benzenoid Structures in Theoretical Chemistry

Yannick Carissan (1) , Denis Hagebaum-Reignier (1) , Nicolas Prcovic (2) , Cyril Terrioux (2) , Adrien Varet (2)

1 CTOM - Chimie Theorique et Modèles
2 COALA - COntraintes, ALgorithmes et Applications

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.

Keywords: Constraint programming; modeling; Graph variables and constraints; Chemistry

Domains: Computer Science [cs]; Artificial Intelligence [cs.AI]; Chemical Sciences; Theoretical and/or physical chemistry

Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, Adrien Varet. Using Constraint Programming to Generate Benzenoid Structures in Theoretical Chemistry. 26th International Conference on Principles and Practice of Constraint Programming, Sep 2020, Louvain-la-Neuve, Belgium. pp.690-706, ⟨10.1007/978-3-030-58475-7_40⟩. ⟨hal-02931934⟩