Articles | Volume 18, issue 22
https://doi.org/10.5194/gmd-18-9189-2025
https://doi.org/10.5194/gmd-18-9189-2025
Model description paper
 | 
28 Nov 2025
Model description paper |  | 28 Nov 2025

VaPOrS v1.0.1: an automated model for functional group detection and property prediction of organic compounds via SMILES notation

Mojtaba Bezaatpour, Miikka Dal Maso, and Matti Rissanen

Data sets

Raw data for Figures used in the Manuscript Mojtaba Bezaatpour https://doi.org/10.5281/zenodo.15688105

Model code and software

Mojtababzp/VaPOrS: VaPOrS v1.0.1. V. v.1.0.1 Mojtaba Bezaatpour et al. https://doi.org/10.5281/ZENODO.15222175

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Short summary
We developed a computer program that can read chemical formulas and identify key features in thousands of organic compounds. This helps scientists estimate how easily these compounds evaporate, which is important for understanding air pollution and climate. We tested the program using real-world data and found it to be highly accurate. Our work makes it faster and easier to study the behavior of many complex chemicals in the atmosphere.
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