Computing the Local Aromaticity of Benzenoids Thanks to Constraint Programming
| Autor: | Cyril Terrioux, Yannick Carissan, Chisom-Adaobi Dim, Adrien Varet, Denis Hagebaum-Reignier, Nicolas Prcovic |
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| Přispěvatelé: | Chimie Theorique et Modèles (CTOM), Institut des Sciences Moléculaires de Marseille (ISM2), Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), COntraintes, ALgorithmes et Applications (COALA), Laboratoire d'Informatique et Systèmes (LIS), Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS), ANR-16-CE40-0028,DE-MO-GRAPH,Décomposition de Modèles Graphiques(2016) |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
050101 languages & linguistics
Computation 05 social sciences Modeling Order (ring theory) Context (language use) Aromaticity Graph theory 02 engineering and technology Quantum chemistry [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI] [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Chemistry 0202 electrical engineering electronic engineering information engineering Constraint programming Molecule 020201 artificial intelligence & image processing 0501 psychology and cognitive sciences Statistical physics Graph variables and constraints |
| Zdroj: | Proceedings of the 26th International Conference on Principles and Practice of Constraint Programming 26th International Conference on Principles and Practice of Constraint Programming 26th International Conference on Principles and Practice of Constraint Programming, Sep 2020, Louvain-la-Neuve, Belgium. pp.673-689, ⟨10.1007/978-3-030-58475-7_39⟩ Lecture Notes in Computer Science ISBN: 9783030584740 CP |
| DOI: | 10.1007/978-3-030-58475-7_39⟩ |
| Popis: | International audience; 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. Then, there is a lot of problems relative to this subject, like the benzenoid generation or the enumeration of all its Kekulé structures (i.e. all valid configurations of double bonds). In this context, the computation of the local aromaticity of a given benzenoid is an important problematic since the aromaticity cannot be measured. Nowadays, computing aromaticity requires quantum chemistry calculations that are too expensive to be used on medium to large-sized molecules. But, there exist some methods related to graph theory which can allow us to compute it. In this article, we describe how constraint programming can be useful in order to compute the aromaticity of benzenoids. Moreover we show that our method is much faster than the reference one, namely NICS. |
| Databáze: | OpenAIRE |
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