Login / Signup

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

Adrien VaretNicolas PrcovicCyril TerriouxDenis Hagebaum-ReignierYannick Carissan
Published in: Journal of chemical information and modeling (2022)
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 monoradical species using circuit-based algorithms. We present practical examples of what can be done with BenzAI for a diversity of cases.
Keyphrases
  • machine learning
  • quality improvement
  • deep learning
  • oxidative stress
  • high resolution
  • optic nerve
  • electronic health record
  • optical coherence tomography
  • drug induced