Hi,
I personally don't use the inChi support, but I am aware that you have to
install it as an optional package.
Optional packages
If you would like to install the RDKit InChI support (first available in
the Q2 2011 release), follow the instructions in $RDBASE/External/INCHI-API to
get a copy of the InChI source and put it in the appropriate place.
You can read more on the installation page
(http://www.rdkit.org/docs/Install.html). Good luck!
Best,
Nick
Nicholas C. Firth | PhD Student | Cancer Therapeutics
The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton | Surrey
| SM2 5NG
T 020 8722 4033 | E [email protected] | W www.icr.ac.uk | Twitter
@ICRnews
________________________________________
From: acanada [[email protected]]
Sent: 26 August 2014 16:17
To: Paul Emsley
Cc: [email protected]
Subject: Re: [Rdkit-discuss] Write mol/sdf files
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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