Re: [Rdkit-discuss] name generator

[David H. <li...@co...>]

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,
> 
> indeed, I only found commercial software for it
> 
> http://www.chemaxon.com/marvin/help/applications/molconvert.html
> 
> cheers
> Sergio
> 
> 
> On 27 August 2013 16:45, Greg Landrum <gre...@gm...> wrote:
>> Dear Sergio,
>> 
>> 
>> On Tue, Aug 27, 2013 at 5:21 PM, Sergio Martinez Cuesta <ser...@gm...> wrote:
>>> is there any IUPAC name generator in RDKit?
>>> 
>>> e.g. for transforming "CC(C)O" into "propan-2-ol" ?
>> 
>> There is not. In fact, I'm not aware of any open source structure->name converters.
>> 
>> -greg
> 
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