How constraint programming can help chemists to generate benzenoid structures and assess the local aromaticity of benzenoids

DOI10.1007/s10601-022-09328-xzbMath1498.92327OpenAlexW4281640210MaRDI QIDQ2079271

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

Publication date: 29 September 2022

Published in: Constraints (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10601-022-09328-x

zbMATH Keywords

modelingconstraint programmingtheoretical chemistrygraph variables and constraints

Mathematics Subject Classification ID

Programming involving graphs or networks (90C35) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Chemical graph theory (05C92)

Uses Software

• Choco

Cites Work

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• Topological aspects of benzenoids and coronoids, including ``snowflakes and ``laceflowers
• The complexity of the Clar number problem and an exact algorithm
• Counting Perfect Matchings in Hexagonal Systems Associated with Benzenoids
• Improved Static Symmetry Breaking for SAT
• A constructive enumeration of fusenes and benzenoids

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