BenzAI

Project maintained by benzAI-team Hosted on GitHub Pages — Theme by mattgraham

BenzAI software

BenzAI is an open-source software for chemists that addresses several questions about benzenoids using artificial intelligence techniques. It allows notably for:

generating benzenoid structures on the basis of several criteria (number of hexagons/carbon atoms/hydrogen atoms, structural properties, presence or absence of one or more patterns, etc.),
analyzing their electronic structure,
providing infrared spectra stored in an external database.
More details

These problems are modeled and solved thanks to constraint programming and, in particular, by using Choco Solver.

Download links

Source code
Release
An archive containing some well-known benzenoids in our graph file format.

Documentation and tutorials

Some examples of use cases
Tutorials are availabale on our Youtube channel dedicated to BenzAI

Bibliography

Y. Carissan, D. Hagebaum-Reignier, N. Prcovic, C. Terrioux and A. Varet.
Using Constraint Programming to Generate Benzenoid Structures in Theoretical Chemistry.
In Proceedings of the 26th International Conference on Principles and Practice of Constraint Programming (CP), pages 690-706, 2020.
Y. Carissan, C. Dim, D. Hagebaum-Reignier, N. Prcovic, C. Terrioux and A. Varet.
Computing the Local Aromaticity of Benzenoids Thanks to Constraint Programming.
In Proceedings of the 26th International Conference on Principles and Practice of Constraint Programming (CP), pages 673-689, 2020.
Y. Carissan, D. Hagebaum-Reignier, N. Prcovic, C. Terrioux and A. Varet.
Exhaustive Generation of Benzenoid Structures Sharing Common Patterns.
In Proceedings of the 27th International Conference on Principles and Practice of Constraint Programming (CP), pages 19:1-19:18, 2021.
Y. Carissan, D. Hagebaum-Reignier, N. Prcovic, C. Terrioux and A. Varet.
How Constraint Programming Can Help Chemists to Generate Benzenoid Structures and Assess the local Aromaticity of Benzenoids.
In Constraints, 2022.
A. Varet, N. Prcovic, C. Terrioux, D. Hagebaum-Reignier and Y. Carissan.
BenzAI: A Program to Design Benzenoids with Defined Properties Using Constraint Programming.
In Journal of Chemical Information and Modeling, 62(11), pages 2811-2820, 2022.

BibTeX file

BenzAI team

Issues and suggestions

If you encounter any problem, if you want to report a bug, or if you want to propose a property or a calculation that you would like to see implemented, please contact us using the form available at https://github.com/benzAI-team/BenzAI/issues.

Contact

firstname.name@univ-amu.fr