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 <[email protected]> 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 <[email protected]>
> 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 <[email protected]> wrote:
>>> Dear Sergio,
>>>
>>>
>>> On Tue, Aug 27, 2013 at 5:21 PM, Sergio Martinez Cuesta
>>> <[email protected]> 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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