Version 5.0 ยท Build 5428

py.Aroma

A free, open-source toolkit for diverse aromaticity analysis, all behind an intuitive graphical interface.

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py.Aroma 5

py.Aroma 5 is a free, open-source program toolkit for aromaticity analysis. Optional functionalities for plotting NMR spectra, a computational supporting-information generator, and geometry operations are integrated.

What it does

NICS
Single-point, 2D, 3D, XY-Scan & integrated NICS
Dissected NICS
NICSฯ€ via the NBO program
HOMA / HOMER
Geometric aromaticity indices
BLA
Bond-length alternation with color maps
POAV
ฯ€-orbital axis vector analysis
NRT
Natural resonance theory analysis
NMR plotting
Generate publication-ready spectra
SI generator
Computational supporting information
Geometry ops
Various operations on geometry

Built with

Python 3.13 PyQt6 Matplotlib NumPy OpenPyXL NetworkX

Released under the CC BY-NC-SA 4.0 license. Known issues in the latest version are summarized on the issues page. For a Chinese-language introduction, see ่ฎก็ฎ—ๅŒ–ๅญฆๅ…ฌ็คพ ๐Ÿ”—.

How to cite

If py.Aroma 5 is used in your work, or the code is incorporated into your own, please consider citing:

Zhe Wang*, py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses, Chemistry, 2024, 6, (6), 1692โ€“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 Kรถln) and Takumi SHIOKAWA (Kyoto University). See the ABOUT page in the program for details.

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. Feedback and bug reports are welcome, contact ZW via e-mail or the Contact Developer button in the program's start-up window.