ADL: write_lowest_energy_ligand.py

Bagdevi bagdevi.mishra at gmail.com
Thu Jun 18 23:17:09 PDT 2009


Well, this script generates the pdbqt format for the ligand. There is
another script "pdbqt_to_pdb.py" which can be used to convert the
pdbqt to pdb file format.

Regards,
Bagdevi Mishra.




On Fri, Jun 19, 2009 at 4:08 AM, Jack Shultz<js at drugdiscoveryathome.com> wrote:
> I am wondering if it is possible to derive ligand structures in pdb
> format from the docking results. I need to take these ligands an run
> further analysis with antechamber. This script produces a structure
> that does not seem compatible with antechamber.
>
>
> write_lowest_energy_ligand.py
> setting PYTHONHOME environment
> write_lowest_energy_ligand: dlgfilename must be specified.
> Usage: write_lowest_energy_ligand.py -f dlgfilename
>
>    Description of command...
>         -f     dlgfilename
>    Optional parameters:
>        [-v]    verbose output
>        [-o pdbqt_filename] (output filename)
>
>
> --
> Jack
>
> http://drugdiscoveryathome.com
> http://hydrogenathome.org
> ________________________________________________
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>


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