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 only made hydrogen and carbon atoms) whose atoms form hexagons. These molecules widely studied in theoretical chemistry have lot concrete applications. Then, there is problems relative to this subject, like the enumeration all its Kekulé structures (i.e. valid configurations double bonds). In article, we focus our attention on two issues: generation benzenoid assessment local aromaticity. On one hand, generating benzenoids certain structural and/or chemical properties (e.g. having given number hexagons or particular structure from graph viewpoint) an interesting important problem. It constitutes preliminary step for studying their properties. paper, show modeling problem Choco Solver just letting search engine generate solutions fast enough very flexible approach. can allow many different kinds with predefined by posting new constraints, saving efforts developing bespoke algorithmic methods each kind benzenoids. other want assess aromaticity benzenoid. This central issue since cannot be measured. Nowadays, computing requires quantum calculations too expensive used medium large-sized molecules. describe how constraint programming useful order Moreover, method much faster than reference one, namely NICS.