rings with STOUT. They seem to work. I’m not a
> > chemist, but does non-deterministic suggest not unique?
> > Yong From: Christoph Steinbeck
> > Date: Friday, July 28, 2023 at 4:19 AM
> > To: Yong Gao
> > Cc: "cdk-user@lists.sourceforge.net"
> >
t; 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
> > Date: Friday, July 28, 2023 at 4:19 AM
> > To: Yong Gao
> > Cc: "cdk-user@lists.sourcef
om: Christoph Steinbeck
> Date: Friday, July 28, 2023 at 4:19 AM
> To: Yong Gao
> Cc: "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-Translato
[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
You can try our STOUThttps://github.com/Kohulan/Smiles-TO-iUpac-Translatorhttps://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00512-4but be aware that this deep learning tool is not deterministic and makes occasional mistakes. If your structures are not too complicated, you can use
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
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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