Re: [Rdkit-discuss] name generator

[Sergio M. C. <ser...@gm...>]

Oc(:[nH2]):[nH2] does not seem to be in the database

http://cactus.nci.nih.gov/chemical/structure/Oc(:[nH2]):[nH2]/iupac_name

molcovert does not generate a name either.




On 27 August 2013 18:54, Markus Sitzmann <sit...@he...> wrote:

> **
> Yes, in this direction (structure to name) the Resolver is only a database
> lookup,
> in the other direction (name to structure), it first uses OPSIN (Daniel
> Lowe's library)
> which can resolve correct IUPAC names generically, if OPSIN "fails" it
> does a database
> lookup, too.
>
> Markus
>
>
> Not sure what software is behind it, but the NCI's Chemical Identifier
> Resolver may suit your needs.
>
> For your example, the URL:
>
> http://cactus.nci.nih.gov/chemical/structure/CC(C)O/iupac_name
>
> returns Propan-2-ol
>
> -David
>
> On Aug 27, 2013, at 11:54 AM, Sergio Martinez Cuesta <ser...@gm...>
> wrote:
>
> thanks Greg,
>
>
>
>
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