The code in legacy was an academic project, but has limited functionality. There are nowadays a few open source tools that can predict the IUPAC name. By using OPSIN you can check if that prediction makes sense: OPSIN generated a chemical structure from the IUPAC name and if that is the same as the IUPAC that was generated, you have a good shot.
See https://scholia.toolforge.org/topic/Q110408287 Egon On Thu, 27 Jul 2023 at 17:33, Yong Gao <y...@blueprintmedicines.com> wrote: > 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 > <eupriv...@blueprintmedicines.com>* if you're in the EU or > *priv...@blueprintmedicines.com > <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 > -- Inherited disorders can be hard to interpret when multiple biomarkers are involved. A network approach can help bring insight: https://doi.org/10.1186/s13023-023-02683-9 -- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Blog: https://chem-bla-ics.blogspot.com/ Mastodon: https://scholar.social/@egonw PubList: https://orcid.org/0000-0001-7542-0286
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