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 <chu...@gmail.com> wrote:
> Hi,
>
> did you tried http://opsin.ch.cam.ac.uk/ ?
>
> Vladimir Chupakhin
>
>
>
> On Tue, Aug 27, 2013 at 6:48 PM, Markus Hartenfeller
> <markus.hartenfel...@molecularhealth.com> 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
>>>
>>>
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