Thanks! I just solved the problem:
*molecule.write(format="pdbqt",filename=pdbqtout,overwrite=True,opt={"r":"r"})*
On Wed, Apr 15, 2015 at 4:27 PM, Noel O'Boyle <baoille...@gmail.com> wrote:
> (ccing to openbabel-discuss)
>
> The current version of pybel.py has an extra keyword for specifying
> options. Try help(pybel.Molecule.write) for more info.
>
> - Noel
>
> On 15 April 2015 at 19:28, Juan Pablo Arcón <juanar...@gmail.com> wrote:
> > Dear Noel,
> >
> > I have a question on pybel usage and don't know which forum to post. I
> want
> > to convert a pdb file to pdbqt, without the torsion tree. I can do this
> on
> > terminal with obabel using the -xr option, but cannot put it inside the
> > .write as a format option. I use
> >
> > molecule.write(format="pdbqt",filename=pdbqtout,overwrite=True)
> >
> > How can I add this format specific option?
> >
> > Thank you very much! Regards.
> >
> > Juan./
>
------------------------------------------------------------------------------
BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT
Develop your own process in accordance with the BPMN 2 standard
Learn Process modeling best practices with Bonita BPM through live exercises
http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_
source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
