py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses

• Published in: Chemistry an international journal Vol. 6; no. 6; pp. 1692 - 1703
• Main Author: Wang, Zhe
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01.12.2024
• Subjects: Accessibility; Aroma; Aromaticity; Chemical equilibrium; Gaussian process; Geometry; Graphical user interface; HOMA; ICSS; Magnetic fields; Methods; NICS; NMR; Nuclear magnetic resonance; User interface
• ISSN: 2624-8549; 2624-8549
• DOI: 10.3390/chemistry6060103

The nucleus-independent chemical shift (NICS) criterion plays a significant role in evaluating (anti-)aromaticity. While being readily accessible even for non-computational chemists, adding ghost atoms for multi-points NICS evaluations poses a significant challenge. In this article, I introduce py.Aroma 4, a freely available and open-source Python package designed specifically for analyzing (anti-)aromaticity. Through its user-friendly graphical interface, py.Aroma simplifies and enhances aromaticity analyses by offering key features such as HOMA/HOMER index computation, Gaussian-type input file generation for diverse NICS calculations and corresponding output processing, NMR spectra plotting, and computational supporting information (SI) generation for scientific manuscripts. Additionally, NICS⊥ is suggested for evaluating (anti-)aromaticity for non-planar or tilted rings. Pre-compiled executables for macOS and Windows are freely available online. Facilitate accessibility for users lacking programming experience or time constraints.