ADL: write_lowest_energy_ligand.py

Jack Shultz js at drugdiscoveryathome.com
Thu Jun 18 15:38:50 PDT 2009


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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