Re: [Rdkit-discuss] name generator

[George P. <gpa...@gm...>]

I think this is not an actual structure to name converter but a look-up service based on a a predefined dictionary. 
If this is true, then it won't return anything for any novel/unseen structures. 
Give it a try and let us know. 

George. 

Sent from my giPhone

On 27 Aug 2013, at 18:39, David Hall <li...@co...> wrote:

> 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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