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BenzAI: A Program to Design Benzenoids With Defined Properties Using Constraint Programming

Abstract : The BenzAI program can automatically generate benzenoids with defined structural constraints, like the number of hexagons, the number of carbon and/or hydrogen atoms, the existence of symmetries, the number of Kekulé structures, their diameter, or more elaborate criteria like their irregularity. BenzAI allows both automatic generation and manual building of benzenoids including or excluding defined patterns. For all benzenoids with less than 10 rings, it can extract IR spectra from a database that we generated. It computes local aromaticity for closed-shell and mono radical species using circuit-based algorithms. We present practical examples of what can be done with BenzAI for a diversity of cases.
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https://hal.archives-ouvertes.fr/hal-03691364
Contributor : Yannick Carissan Connect in order to contact the contributor
Submitted on : Thursday, June 9, 2022 - 9:07:58 AM
Last modification on : Monday, July 11, 2022 - 9:35:16 PM

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Adrien Varet, Nicolas Prcovic, Cyril Terrioux, Denis Hagebaum-Reignier, Yannick Carissan. BenzAI: A Program to Design Benzenoids With Defined Properties Using Constraint Programming. Journal of Chemical Information and Modeling, American Chemical Society, 2022, 62 (11), pp.2811--2820. ⟨10.1021/acs.jcim.2c00353⟩. ⟨hal-03691364⟩

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