ADL: RACCOON: error reading in default generated Docking parameters.

Anthony Nash anthony.nash at ndcn.ox.ac.uk
Tue Dec 22 12:53:41 PST 2020


Dear all,

I had sent an earlier email similar in topic but with less information as this one. However, I had only just subscribed, and it never returned for me to add additional information to despite it now being achieved.

This email concerns running Raccoon1.1 on a Windows 10 machine. Firstly, I'm running the latest set of tools MGLTools-1.5.7, and AutoGrid and AutoDock(4.2).

I've been able to launch and interact with the Raccoon GUI, from loading in a library of ligands all the way through to the final step. However, I keep getting a Python error when I try to launch the VS via the "GENERATE" button.

The error was pointing towards the first line in the Docking parameters (ignore the quotes):
"autodock_parameter_version 4.2"

Noticing the error concerned "unicode" I decided to remove the "autodock_parameter_version" from the generated default docking parameters. I restarted by reproducing my earlier steps and ended up with the exact same error, but this time it didn't understand the parameter "outlev 1" which was now at the top of the parameter list given that I had deleted "autodock_parameter_version" earlier:

Error: 1
<type 'exceptions.NotImplementedError'> Exception in Tk callback
  Function: <function TheFunction at 0x036D9470> (type: <type 'function'>)
  Args: ()
Traceback (innermost last):
  File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\Pmw\Pmw_1_3\lib\PmwBase.py", line 1747, in __call__
    return apply(self.func, args)
  File "C:\Program Files (x86)\MGLTools-1.5.7\raccoon.py", line 4573, in TheFunction
    prepareDPF(dpf_file, receptor, ligand, flex_res)
  File "C:\Program Files (x86)\MGLTools-1.5.7\raccoon.py", line 4022, in prepareDPF
    dm.write_dpf(dpf_filename, parameter_list, pop_seed)
  File "C:\Program Files (x86)\MGLTools-1.5.7\raccoon.py", line 3761, in write_dpf
    self.dpo.write42(dpf_filename, parm_list)
  File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\AutoDockTools\DockingParameters.py", line 1678, in write42
    dpf_ptr.write( self.make_param_string(p))
  File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\AutoDockTools\DockingParameters.py", line 1236, in make_param_string
    raise NotImplementedError, "type (%s) of parameter %s unsupported" % (vt.__name__, param)
<type 'exceptions.NotImplementedError'>: type (unicode) of parameter outlev unsupported


Any suggestions would be most welcome.
Sadly, I'm stuck at a bit of a wall unless I can figure out how to resolve the issue.

Any suggestions would be most welcome.

Thanks
Anthony


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