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.
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.
> 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)
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