Re: [Rdkit-discuss] name generator

[Markus H. <mar...@mo...>]

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
>
>
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