Thank you for your answer. That is what I'm trying to do. Having the inchi
string inside inChi variable:
from rdkit import Chem
m = Chem.MolFromInchi(inChi)
I get this error
AttributeError: 'module' object has no attribute 'MolFromInchi'
I think it is well imported, isn't it?
El Aug 26, 2014, a las 4:55 PM, Paul Emsley escribió:
> On 26/08/14 10:42, acanada wrote:
>>
>> What is the best approach to write mol/sdf files for a compound which I
>> already have chebi, inChi?
>>
>>
>
> m=Chem.MolFromInchi('InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3')
> print >>file('foo.mol','w+'),Chem.MolToMolBlock(m)
>
>
>
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