Dear Cedric,
On Thu, Jul 1, 2010 at 10:52 AM, Cedric MORETTI
<[email protected]> wrote:
> Hello all,
>
> I have a little question.
>
> I don’t arrive to read 2 SDF files with RDKIT when I use the for loop.
>
> I explain
>
> I have a first sdf files with 1 property and a second with another
> properties.
>
> I put the second SDMolSupplier instead of “suppl” and load a sdf file ( look
> exemple)
I think what you want is something like the following:
suppl1 = Chem.SDMolSupplier('file1.sdf')
suppl2 = Chem.SDMolSupplier('file2.sdf')
for mol1 in suppl1:
mol2 = suppl2.next()
# do something with the two molecules
Best Regards,
-greg
>
> If I replace the SDMolSupplier by a text file the program don’t have a
> problem.
>
> I just search a writer to read 2 SDF ….
>
> Tks
>
> Cedric
>
>
>
>
>
> reader1 = Chem.SDMolSupplier("C:\Data\scaffold/Total/totalscaffold.sdf.sdf")
>
> writer = Chem.SDWriter("C:\Data\scaffold/Eval/evalcount.sdf")
>
> z = 0
>
> for mol in reader1:
>
> h = Chem.MolToSmiles(mol)
>
>
>
> suppl = open('C:\Data\scaffold/Total/total.txt','r')
>
>
>
> for a in suppl:
>
> r = 0
>
> r+=1
>
>
>
>
>
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