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Exhaustive Generation of Benzenoid Structures Sharing Common Patterns

Yannick Carissan 1 Denis Hagebaum-Reignier 1 Nicolas Prcovic 2 Cyril Terrioux 2 Adrien Varet 2 
1 CTOM - Chimie Theorique et Modèles
ISM2 - Institut des Sciences Moléculaires de Marseille
2 COALA - COntraintes, ALgorithmes et Applications
LIS - Laboratoire d'Informatique et Systèmes
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 both experimentally and theoretically and can have various physicochemical properties (mechanical resistance, electronic conductivity,. . .) from which a lot of concrete applications are derived. These properties can rely on the existence or absence of fragments of the molecule corresponding to a given pattern (some patterns impose the nature of certain bonds, which has an impact on the whole electronic structure). The exhaustive generation of families of benzenoids sharing the absence or presence of given patterns is an important problem in chemistry, particularly in theoretical chemistry, where various methods can be used to better understand the link between their shapes and their electronic properties. In this paper, we show how constraint programming can help chemists to answer different questions around this problem. To do so, we propose different models including one based on a variant of the subgraph isomorphism problem and we generate the desired structures using Choco solver.
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Submitted on : Monday, October 25, 2021 - 5:35:32 PM
Last modification on : Sunday, June 26, 2022 - 5:58:56 AM
Long-term archiving on: : Wednesday, January 26, 2022 - 10:01:35 PM


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Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, Adrien Varet. Exhaustive Generation of Benzenoid Structures Sharing Common Patterns. 27th International Conference on Principles and Practice of Constraint Programming, Oct 2021, Montpellier, France. ⟨10.4230/LIPIcs.CP.2021.19⟩. ⟨hal-03402690⟩



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