py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses

2024/12/23 by Zhe Wang · 1 voice · 36 citations
Chemistry · Mathematics · #Aroma #Aromaticity #Axial and Atropisomeric Chirality Synthesis #Chemistry #Computer science #Food science #Graph theory and applications #Graphical user interface #Human–computer interaction #Interface (matter) #Molecule #Organic chemistry #Parallel computing #Programming language #Synthesis and Properties of Aromatic Compounds

paper · pdf · doi:10.3390/chemistry6060103

published in Chemistry 6(6), 1692-1703 (Multidisciplinary Digital Publishing Institute)

openalex publication_date 2024/12/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

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⊥ is suggested for evaluating (anti-)aromaticity for non-planar or tilted rings. Pre-compiled executables for macOS and Windows are freely available online. Facilitate accessibility for users lacking programming experience or time constraints.

Citations

• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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Discussions

• #py.AROMA this looks very useful for #aromaticity investigations #pisky #chemsky doi.org/10.3390/chem... [bsky, 26 points, 0 comments]

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