py.Aroma is a multi-functional Python program for aromaticity analyses. py.Aroma is free of charge for acdemic user, for other license term, please contact the developer.
Please refer to the homepage for more information.
Please run pyAroma_main.py file in /src folder with Python 3 IDE. Other files including config.ini and assets folder should
be put at same dictionary as pyAroma_main.py file.
py.Aroma 3 Version: 3.0.0, Built on April 2nd, 2023.
- Fully re-wrote code.
- Added BLA, HOMA and POAV functions.
- Combined CSIgen module.
- Improved GUI by PyQt6.
- Added more function for 2D and 3D NICS analyses.
- Added 1D NICS scan function.
- In 3D NICS module, user can also access 2D NICS module.
- Bug fix.
- Fixed the error: scientific notation of coordinates in input files.
- BIG UPDATE: Now GUI is available for py.Aroma.
- Removed HOMA calculation function.
- Improved sufficiency of 2D-NICS ptting.
- The user manual in this repo is for old version (v 1.x), please refer to here to find the user manual for new version.
- Improved stability.
- Typos are fixed in main program.
- Running test has been finished on 7 platform.
HOMA calculation module has been added into main program. Please refer to HOMAcalc for user manual now.
First release of PyAroma. The user manual is under preparing, for now please refer to the user manual of ICSSgen, ICSScsv, ICSSgen3D, ICSScub3D and NICSgen.
If py.Aroma 3 if ultilized in your work, or the code is implied in your own code, please consider citing following contents:
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Yuki Miyazawa, Zhe Wang, Misaki Matsumoto, Sayaka Hatano, Ivana Antol, Eiichi Kayahara, Shigeru Yamago, Manabu Abe, Journal of the American Chemical Society, 2021, 143(19), 7426-7439.
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Zhe Wang, py.Aroma 3, https://wongzit.github.io/program/pyaroma (accessed data, month, year).