The nucleus-independent chemical shift (NICS) criterion plays a significant role in evaluating (anti-)aromaticity. While 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, 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 generating computational supporting information (SI) for scientific manuscripts. Additionally, NICS⊥ is suggested for evaluating (anti-)aromaticity for non-planar or tilted rings. Pre-compiled executables for macOS and Windows are available at https://wongzit.github.io/program/pyaroma. Make facilitate accessibility for users lacking programming experience or time constraints.
@article{wang2024pyaroma,title={py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses},author={Wang, Z.},journal={Chemistry},volume={6},issue={6},pages={1692--1703},year={2024},month=dec,publisher={MDPI},doi={10.3390/chemistry6060103},url={https://doi.org/10.3390/chemistry6060103},dimensions={true},tab={paper}}
