py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses
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.A...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
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| Series: | Chemistry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-8549/6/6/103 |
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| Summary: | 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<sub>⊥</sub> 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. |
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| ISSN: | 2624-8549 |