Re: [Rdkit-discuss] name generator

[Vladimir C. <ch...@gm...>]

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
>
>
>
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