[Chimera-users] running DockPrep and Vina from python

[Lee A.G.]

Hello

I have been trying to run DockPrep and Vina from a python script to generate a pdbqt file to be used in subsequent Vina docking studies (with a config file). What I have at present is the following (I have edited DockPrep\_init_.py to make nogui=True ; the receptor has been loaded as model #0, and the ligand as model #1)

from DockPrep import prep

model=Midas.open('4iaq.pdb')

prep(model)

modelname='4iaq.mol2'

from WriteMol2 import writeMol2

writeMol2(model, modelname)



#VinaRun

OutFileName='C:/Autodock/5HT/4iaq/Test2/4iaq'

rc("vina docking receptor #0 ligand #1 output " + OutFileName + " prep true wait true")



The generated 4iaq.receptor.pdb file contains the protein as modified by DockPrep, without the charges etc, and with the original PDB residue numbering.

The 4iaq.receptor.pdbqt file contains the unmodified protein with charges etc, and with the original PDB residue numbering.

The 4iaq.mol2 file contains the modified protein, with charges etc, but with residue numbering modified to start at 1.



What I hoped to produce was a 4iaq.receptor.pdbqt file containing the modified protein with charges etc, and with the original PDB residue numbering, and this is just about the only thing I don't have.

Any help would be very gratefully received.

Anthony

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