Sorry - I should probably use "i" at some point in the loop :-)
import pybel
for i, mol in enumerate("smi", "testfile.smi"):
mol.write("mol2", "output%d.mol2" % i, overwrite=True)
On 4 January 2012 14:03, Noel O'Boyle <baoille...@gmail.com> wrote:
> How about using Python's enumerate function as follows:
>
> import pybel
> for i, mol in enumerate("smi", "testfile.smi"):
> mol.write("mol2", mol.title + ".mol2", overwrite=True)
>
> On 4 January 2012 13:36, Cyberbroker1 <rene.buett...@rwth-aachen.de> wrote:
>> Thank you very much.
>>
>> You understand me exactly! Its perfect!
>>
>> Now im just wondering how i could make the command line prompt for
>> openbabel:
>>
>> obabel -ismi - testfile.smi -omol -m O output.mol
>>
>> into a pyhton script. That would make everything much much faster and
>> easier.
>>
>> import pybel
>> mymol = list(pybel.readfile("smi","testfile.smi")).next # and heres my
>> problem
>> mymol.write('mol','output1.mol')
>>
>>
>> #my problem: How do i can call the other molecules in the file besides the
>> first one?
>>
>> --
>> View this message in context:
>> http://forums.openbabel.org/one-input-file-multiple-output-files-tp4254723p4261260.html
>> Sent from the General discussion mailing list archive at Nabble.com.
>>
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