Thanks for pointing me to that missing blank like Andrew and JP
Abhik Seal
Indiana University Bloomington
School of Informatics and Computing
Cheminformatics and Chemgenomics group <http://registratio54.wix.com/ccrg>
abs...@indiana.edu
http://mypage.iu.edu/~abseal/index.htm
On Wed, Jul 23, 2014 at 10:21 PM, JP <jeanpaul.ebe...@inhibox.com> wrote:
> The problem is in the data file -- I added an example, benzene, from
> wikipedia, and fixed the first one of your molecules for you (attached).
>
> Amongst other things - the first three lines are header lines (
> http://en.wikipedia.org/wiki/Chemical_table_file), you only have two of
> those.
>
> I find the specification very useful when I hit these kind of problems.
> Here it is: http://c4.cabrillo.edu/404/ctfile.pdf
>
>
> On 23 July 2014 22:26, Abhik Seal <abhik1...@gmail.com> wrote:
>
>> Hi RDkiters,
>>
>> I have a sdf file attached(2 molecules only) and when i want to do simple
>> printing of the mol using code below i am getting an error not sure what is
>> wrong with the file
>>
>> >>> from rdkit import Chem
>>
>> >>> suppl = Chem.SDMolSupplier('data.sdf')
>>
>> >>> for mol in suppl:
>>
>> ... print mol
>>
>> ...
>>
>> [21:15:14] ERROR: Cannot convert to int on line 4
>>
>> [21:15:14] ERROR: moving to the begining of the next molecule
>>
>> None
>>
>> [21:15:14] ERROR: Cannot convert to int on line 106
>>
>> [21:15:14] ERROR: moving to the begining of the next molecule
>> Any help on this problem ?
>>
>> Abhik Seal
>> Indiana University Bloomington
>> School of Informatics and Computing
>> Cheminformatics and Chemgenomics group
>> <http://registratio54.wix.com/ccrg>
>> abs...@indiana.edu
>> http://mypage.iu.edu/~abseal/index.htm
>>
>>
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