Re: [Rdkit-discuss] name generator

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

OPSIN wouldn't help very much here, as it deals with the inverse problem, i.e. name to structure. 

George. 


Sent from my giPhone

On 27 Aug 2013, at 19:40, Vladimir Chupakhin <ch...@gm...> wrote:

> Hi,
> 
> did you tried http://opsin.ch.cam.ac.uk/ ?
> 
> Vladimir Chupakhin
> 
> 
> 
> On Tue, Aug 27, 2013 at 6:48 PM, Markus Hartenfeller <mar...@mo...> wrote:
>> Hi Sergio,
>> 
>> here is a solution that uses a free web service offered by the NIH. 
>> 
>> It's independent of the rdkit but rather slow. Anyway, if you don't need to process too many molecules at a time or if time is not the critical factor maybe it could serve as an intermediate solution:
>> 
>> 
>> import urllib2
>> 
>> def smi_to_iupac(smi):
>>     
>>     try:
>>         url = 'http://cactus.nci.nih.gov/chemical/structure/'+smi+'/iupac_name'
>>         
>>         iupacName = urllib2.urlopen(url).read()
>>         #print iupacName
>>         return iupacName
>>     
>>     except urllib2.HTTPError, e:
>>         print "HTTP error: %d" % e.code
>>         return None
>>     except urllib2.URLError, e:
>>         print "Network error: %s" % e.reason.args[1]
>>         return None
>>     except:
>>         print "conversion failed for smiles "+ smi
>>         return None
>>         
>> smiles = ["CC(O)C","CC(=O)O",       "O=C2OCC(=C2\c1ccccc1)\c3ccc(cc3)S(=O)(=O)C"]
>> 
>> for s in smiles:
>>     print smi_to_iupac(s)
>> 
>> 
>> returns
>> Propan-2-ol
>> acetic acid
>> 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one
>> 
>> By the way, this service offers conversions between many different     molecule formats/identifiers. I have used it in the past for CAS number look-up.
>> 
>> Best,
>> Markus
>> 
>> 
>> On 08/27/2013 05:21 PM, Sergio Martinez Cuesta wrote:
>>> 
>>> Hi,
>>> 
>>> is there any IUPAC name generator in RDKit?
>>> 
>>> e.g. for transforming "CC(C)O" into "propan-2-ol" ?
>>> 
>>> Many thanks
>>> Sergio
>>> 
>>> 
>>> ------------------------------------------------------------------------------
>>> Introducing Performance Central, a new site from SourceForge and 
>>> AppDynamics. Performance Central is your source for news, insights, 
>>> analysis and resources for efficient Application Performance Management. 
>>> Visit us today!
>>> http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk
>>> 
>>> 
>>> _______________________________________________
>>> Rdkit-discuss mailing list
>>> Rdk...@li...
>>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>> 
>> 
>> ------------------------------------------------------------------------------
>> Learn the latest--Visual Studio 2012, SharePoint 2013, SQL 2012, more!
>> Discover the easy way to master current and previous Microsoft technologies
>> and advance your career. Get an incredible 1,500+ hours of step-by-step
>> tutorial videos with LearnDevNow. Subscribe today and save!
>> http://pubads.g.doubleclick.net/gampad/clk?id=58040911&iu=/4140/ostg.clktrk
>> _______________________________________________
>> Rdkit-discuss mailing list
>> Rdk...@li...
>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
> 
> ------------------------------------------------------------------------------
> Learn the latest--Visual Studio 2012, SharePoint 2013, SQL 2012, more!
> Discover the easy way to master current and previous Microsoft technologies
> and advance your career. Get an incredible 1,500+ hours of step-by-step
> tutorial videos with LearnDevNow. Subscribe today and save!
> http://pubads.g.doubleclick.net/gampad/clk?id=58040911&iu=/4140/ostg.clktrk
> _______________________________________________
> Rdkit-discuss mailing list
> Rdk...@li...
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss