How constraint programming can help chemists to generate Benzenoid structures and assess the local Aromaticity of Benzenoids

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. Then, there is a lot of problems relative to this subject, lik...

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Vydáno v:	Constraints : an international journal Ročník 27; číslo 3; s. 192 - 248
Hlavní autoři:	Carissan, Yannick, Hagebaum-Reignier, Denis, Prcovic, Nicolas, Terrioux, Cyril, Varet, Adrien
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	New York Springer US 01.07.2022 Springer Nature B.V Springer Verlag
Témata:	Aromaticity Artificial Intelligence Benzenoids Carbon Chemical properties Chemical Sciences Chemistry Chemists Computer Science Enumeration Hexagons Operations Research/Decision Theory Optimization or physical chemistry Quantum chemistry Search engines Theoretical and Graph variables and constraints Theoretical chemistry Modeling Constraint programming
ISSN:	1383-7133, 1572-9354
On-line přístup:	Získat plný text
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