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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