Poranne Research Group

Predi-XY

30 September 2020 — Completely redesigned version of Predi-XY is here!

To read about Predi-XY and how it works, you can access the version of record in Electronic Structure or see the preprint on ChemRxiv. To download or clone the program, please visit our GitLab repository or use pip (pip install predixy).

To Predi-XY Paper To Predi-XY Code To Predi-XY Preprint

Predi-XY is a homemade utility written in Python 3 for generating predicted NICS-XY-Scans of cata-condensed polycyclic aromatic systems, using a novel additivity scheme, which was described and expanded on in:

1. Piecing it Together: An Additivity Scheme for Aromaticity using NICS-XY-Scans
2. An Additivity Scheme for Aromaticity: The Heteroatom Case

Using its onboard library and the principles of additivity, Predi-XY generates NICS-XY-Scans for unbranched cata-condensed molecules composed of the building blocks below within seconds (or less), without the need for a quantum-mechanical calculation.

Main features of Predi-XY:

• Requires only XYZ coordinates of the molecule
• Automated path-finding through the system
• Can be looped over multiple molecules at a time
• Automatic plotting of the resulting NICS-XY-Scan
• Modifiable building block library
• Automatic generation of .arm files for Aroma input

If you use Predi-XY, please cite the following:

1. A. Wahab, F. Fleckenstein, S. Feusi and R. Gershoni-Poranne, Electronic Structure 2020, 2, 047002.
2. R. Gershoni-Poranne and A. Stanger, Chem. Eur. J. 2014, 20, 5673–5688.
3. R. Gershoni-Poranne, Chem. Eur. J. 2018, 15, 4165–4172.
4. P. Finkelstein and R. Gershoni-Poranne, ChemPhysChem 2019, 20, 1508–1520.