py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses.
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| Title: | py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses. |
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| Authors: | Wang, Zhe |
| Source: | Chemistry (2624-8549); Dec2024, Vol. 6 Issue 6, p1692-1703, 12p |
| Subject Terms: | GRAPHICAL user interfaces, PYTHON programming language, AROMATICITY, PACKAGING design, CHEMISTS |
| Abstract: | 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 |
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| Database: | Complementary Index |
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