After I add all hydrogens to my small molecule, and change the atomic pattern (AD4 type) of the molecule, I get the following error when I use it as a ligand for docking:
Traceback (most recent call last):
File “P:bioSoftwareautodockMGLlibsite-packagesViewerFrameworkVF.py”, line 941, in tryto
result = command( *args, **kw )
File “P:bioSoftwareautodockMGLlibsite-packagesAutoDockToolsautotorsCommands.py”, line 869, in doit
initLPO4(mol, cleanup=cleanup)
File “P:bioSoftwareautodockMGLlibsite-packagesAutoDockToolsautotorsCommands.py”, line 292, in initLPO4
root=root, outputfilename=outputfilename, cleanup=cleanup)
File “P:bioSoftwareautodockMGLlibsite-packagesAutoDockToolsMoleculePreparation.py”, line 1016, in init
detect_bonds_between_cycles=detect_bonds_between_cycles)
File “P:bioSoftwareautodockMGLlibsite-packagesAutoDockToolsMoleculePreparation.py”, line 765, in init
delete_single_nonstd_residues=False)
File “P:bioSoftwareautodockMGLlibsite-packagesAutoDockToolsMoleculePreparation.py”, line 141, in init
self.addCharges(mol, charges_to_add)
File “P:bioSoftwareautodockMGLlibsite-packagesAutoDockToolsMoleculePreparation.py”, line 213, in addCharges
mol.chains.residues.atoms))
File “P:bioSoftwareautodockMGLlibsite-packagesAutoDockToolsMoleculePreparation.py”, line 212, in
len_zero_charges = len(filter(lambda x: x.charge==0,
File “P:bioSoftwareautodockMGLlibsite-packagesMolKitmolecule.py”, line 405, in getattr
return self._charges[self.chargeSet]
KeyError: None
I have no ideas right now
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