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PostPosted: Mon Jul 18, 2016 11:03 pm 
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Joined: Mon Jul 18, 2016 10:54 pm
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Dear Friends, I need perform one docking with one compound that have Strontium atoms in your chain.

When a try export the pdbqt file after the addiction of Gasteiger Charges, this error is showed.


Python 2.5.2 (r252:60911, Feb 21 2008, 13:11:45) [MSC v.1310 32 bit (Intel)] on win32
Type "copyright", "credits" or "license()" for more information.

****************************************************************
Personal firewall software may warn about the connection IDLE
makes to its subprocess using this computer's internal loopback
interface. This connection is not visible on any external
interface and no data is sent to or received from the Internet.
****************************************************************

IDLE 1.2.2 ==== No Subprocess ====
>>> Unable to assign MAP type to atom Sr
Sorry, there are no Gasteiger parameters available for atom compound_test : 0:Sr
Unable to assign MAP type to atom Sr
Sorry, there are no Gasteiger parameters available for atom compound_test: : 0:Sr
Unable to assign XYZ type to atom Sr
Unable to assign XYZ type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign XYZ type to atom Sr
Unable to assign XYZ type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign XYZ type to atom Sr
Unable to assign XYZ type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HYB type to atom Sr
Unable to assign HAD type to atom Sr
Unable to assign valence to atom compound_test: : 0:Sr type = Sr
Unable to assign HAD type to atom Sr
Unable to assign valence to atom compound_test: : 0:Sr type = Sr
Unable to assign MAP type to atom Sr
Sorry, there are no Gasteiger parameters available for atom compound_test: : 0:Sr
Unable to assign MAP type to atom Sr
Sorry, there are no Gasteiger parameters available for atom compound_test: : 0:Sr
ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 1374, in doit
mol.LPO.write(filename)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 888, in write
self.writer.write(mol, outputfilename)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1073, in write
ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors))
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\tree.py", line 622, in get
result = filter(selectionString, self.data)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1073, in <lambda>
ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors))
AttributeError: Bond instance has no attribute 'activeTors'



How can i fix this trouble? It isn't possible add the Gasteiger charges in metals atoms?

I'm using AutoDockTools from MGLTools.

Thanks to anyone who can help


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