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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