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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MDPI AG
2024-12-01
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| Series: | Chemistry |
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| author | Zhe Wang |
| author_facet | Zhe Wang |
| author_sort | Zhe Wang |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-4ada8827c0de4ccf85ba5c273239aeee |
| institution | DOAJ |
| issn | 2624-8549 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry |
| spelling | doaj-art-4ada8827c0de4ccf85ba5c273239aeee2025-08-20T02:57:07ZengMDPI AGChemistry2624-85492024-12-01661692170310.3390/chemistry6060103py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity AnalysesZhe Wang0Department of Chemistry, Graduate School of Science, Hiroshima University, 1-3-1 Kagamiyama, Higashi-Hiroshima 739-8526, JapanThe 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.https://www.mdpi.com/2624-8549/6/6/103aromaticityNICSICSSHOMANMR |
| spellingShingle | Zhe Wang py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses Chemistry aromaticity NICS ICSS HOMA NMR |
| title | py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses |
| title_full | py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses |
| title_fullStr | py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses |
| title_full_unstemmed | py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses |
| title_short | py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses |
| title_sort | py aroma an intuitive graphical user interface for diverse aromaticity analyses |
| topic | aromaticity NICS ICSS HOMA NMR |
| url | https://www.mdpi.com/2624-8549/6/6/103 |
| work_keys_str_mv | AT zhewang pyaromaanintuitivegraphicaluserinterfacefordiversearomaticityanalyses |