An interesting publication, using the IUPAC rules for naming compounds can be a challenge for for complex systems. This paper describes a transformer-based model https://doi.org/10.1186/s13321-024-00941-x
STOUT (SMILES-TO-IUPAC-name translator) V2, which addresses this challenge by introducing a transformer-based model that translates string representations of chemical structures into IUPAC names. Trained on a dataset of nearly 1 billion SMILES strings and their corresponding IUPAC names, STOUT V2 demonstrates exceptional accuracy in generating IUPAC names, even for complex chemical structures.
All the code is available on GitHub https://github.com/Kohulan/Smiles-TO-iUpac-Translator
or can be installed using conda
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conda install -c decimer stout-pypi |
There is also a web application you can use to try it out at https://stout.decimer.ai
