Geoscientific Model Development
Geoscientific Model Development
GMD
Articles | Volume 18, issue 22
Articles | Volume 18, issue 22
https://doi.org/10.5194/gmd-18-9189-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/gmd-18-9189-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
Articles | Volume 18, issue 22
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

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Latest update: 19 Sep 2026
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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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