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

Adrien Varet (1, 2) , Nicolas Prcovic (1, 2) , Cyril Terrioux (1, 2) , Denis Hagebaum-Reignier (3) , Yannick Carissan (3)

1 LIS - Laboratoire d'Informatique et Systèmes
2 COALA - COntraintes, ALgorithmes et Applications
3 ISM2 - Institut des Sciences Moléculaires de Marseille

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.

Domains: Chemical Sciences; Theoretical and/or physical chemistry; Computer Science [cs]; Artificial Intelligence [cs.AI]

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, 2022, 62 (11), pp.2811--2820. ⟨10.1021/acs.jcim.2c00353⟩. ⟨hal-03691364⟩