py.<b>Aroma</b> | Zhe WANG, Ph.D.

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py.Aroma 5 is a free, open-source program toolkit for aromaticity analysis. It supports BLA, HOMA, HOMER, POAV, NICS (Single point, 2D, 3D, XY-Scan, Integrated NICS), dissected NICS (i.e., NICSπ via NBO program), and natural resonance theory (NRT) analysis. Option functionalities for plotting NMR spectrum, computational supporting information generator, and geometry operations have been integrated.

py.Aroma 5 is built with Python 3.13, and PyQt6 graphical user interface. It uses third-party libraries including Matplotlib, Numpy, OpenPyxl and NetworkX were applied. This project is released under the CC BY-NC-SA 4.0 license.

To download py.Aroma 5, please visit the download page. For program user manual, please check manual. Known issues in latest version were summarized in issues page, if you found some problems please refer to it or contact me.

Feature requests and feedback are welcome. Feel free to contact me via E-mail, or use Contact Developer button in the start-up window of py.Aroma 5. Questions and bug reports are appreciated.

面向中国用户的介绍贴见计算化学公社：🔗。

Statements

py.Aroma 5 is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

If py.Aroma 5 is utilized in your work, or the code is implied in your own code, please consider citing following contents:

Zhe Wang, py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses, Chemistry, 2024, 6, (6), 1692-1703. DOI: 10.3390/chemistry6060103

Contributors

py.Aroma 5 is developed by Zhe WANG (The University of Osaka), with contributions from Takuma MIYAMURA (Uni zu Köln) and Takumi SHIOKAWA (Kyoto University). See the ABOUT page in the program for details.