Re: [Cdk-user] IUPAC name generation

Fri, 28 Jul 2023 01:09:55 -0700

You can try our STOUT
but be aware that this deep learning tool is not deterministic and makes occasional mistakes. 
If your structures are not too complicated, you can use Egon‘s tip of cross checking with OPSIN. 
If, of course, you want to name large amounts of structures in an unsupervised manner, you need a deterministic tool. 

Kind regards, 

Chris

— 
Prof. Dr. Christoph Steinbeck
Vice President for Digitalisation of the Friedrich-Schiller-University Jena

Analytical Chemistry - Cheminformatics and Chemometrics
Friedrich-Schiller-University Jena, Germany
Phone Secretariat: +49-3641-948171
http://cheminf.uni-jena.de
http://orcid.org/0000-0001-6966-0814

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..


Am 27.07.2023 um 17:33 schrieb Yong Gao <y...@blueprintmedicines.com>:



Hi,

 

Has anyone successfully generated IUPAC names from a smiles string? I see some code in the legacy module,  but did not see a way to do it. Also, any suggestions for doing this with some other open source software?

 

Thanks,

Yong

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