Thank you, Chris. Tried a couple of smiles strings with STOUT. They seem to work. I’m not a chemist, but does non-deterministic suggest not unique?
Yong From: Christoph Steinbeck <christoph.steinb...@uni-jena.de> Date: Friday, July 28, 2023 at 4:19 AM To: Yong Gao <y...@blueprintmedicines.com> Cc: "cdk-user@lists.sourceforge.net" <cdk-user@lists.sourceforge.net> Subject: Re: [Cdk-user] IUPAC name generation [EXTERNAL SENDER] ________________________________ You can try our STOUT https://github.com/Kohulan/Smiles-TO-iUpac-Translator https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00512-4 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 CONFIDENTIALITY NOTICE: This electronic mail transmission may contain privileged, confidential and/or sensitive information and is intended only for the review of the party to whom it is addressed and for the stated purpose. Unauthorized use or disclosure is strictly prohibited. If you have received this transmission in error, please notify eupriv...@blueprintmedicines.com<mailto:eupriv...@blueprintmedicines.com> if you're in the EU or priv...@blueprintmedicines.com<mailto:priv...@blueprintmedicines.com> for all other locations. Then immediately delete the transmission without reading its contents. _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user CONFIDENTIALITY NOTICE: This electronic mail transmission may contain privileged, confidential and/or sensitive information and is intended only for the review of the party to whom it is addressed and for the stated purpose. Unauthorized use or disclosure is strictly prohibited. If you have received this transmission in error, please notify eupriv...@blueprintmedicines.com if you’re in the EU or priv...@blueprintmedicines.com for all other locations. Then immediately delete the transmission without reading its contents.
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