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Exhaustive Generation of Benzenoid Structures Sharing Common Patterns

Authors: Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, and Adrien Varet

Published in: LIPIcs, Volume 210, 27th International Conference on Principles and Practice of Constraint Programming (CP 2021)


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.

Cite as

Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, and Adrien Varet. Exhaustive Generation of Benzenoid Structures Sharing Common Patterns. In 27th International Conference on Principles and Practice of Constraint Programming (CP 2021). Leibniz International Proceedings in Informatics (LIPIcs), Volume 210, pp. 19:1-19:18, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2021)


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@InProceedings{carissan_et_al:LIPIcs.CP.2021.19,
  author =	{Carissan, Yannick and Hagebaum-Reignier, Denis and Prcovic, Nicolas and Terrioux, Cyril and Varet, Adrien},
  title =	{{Exhaustive Generation of Benzenoid Structures Sharing Common Patterns}},
  booktitle =	{27th International Conference on Principles and Practice of Constraint Programming (CP 2021)},
  pages =	{19:1--19:18},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-211-2},
  ISSN =	{1868-8969},
  year =	{2021},
  volume =	{210},
  editor =	{Michel, Laurent D.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.CP.2021.19},
  URN =		{urn:nbn:de:0030-drops-153106},
  doi =		{10.4230/LIPIcs.CP.2021.19},
  annote =	{Keywords: Constraint satisfaction problem, modeling, pattern, application, theoretical chemistry}
}
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