ADL: (no subject)

Paco Pan pan.paco at yahoo.com
Mon Nov 28 10:16:10 PST 2011


Dear list,
after loading my ligand to AutoDockTools I get the normal message:

"Added gasteiger charges detected 8 rotatable bonds set TORSDOF to 7"
After clicking "OK", I go to

Torsion tree-> choose torsions-> change to only one rotatable bond and then

Output -> save as PDBQT
Everything looks OK but the resulting pdbqt file does not contain any hydrogens.
If I first add hydrogens by
Edit->Hydrogens->Add->Polar only, Hydrogens are added (visible)

BUT !!!

Choosing to save this with Output -> Save as PDBQT I get the following error message:

Traceback (most recent call last):
  File "/home/MGLTools-1.5.4/MGLToolsPckgs/ViewerFramework/VF.py", line 735, in tryto
    result = apply( command, args, kw )
  File "/home/MGLTools-1.5.4/MGLToolsPckgs/AutoDockTools/autotorsCommands.py", line 1358, in doit
    mol.LPO.write(filename)
  File "/home/MGLTools-1.5.4/MGLToolsPckgs/AutoDockTools/MoleculePreparation.py", line 812, in write
    self.writer.write(mol, outputfilename)
  File "/home/MGLTools-1.5.4/MGLToolsPckgs/AutoDockTools/MoleculePreparation.py", line 996, in write
    ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors))
  File "/home/MGLTools-1.5.4/MGLToolsPckgs/MolKit/tree.py", line 620, in get
    result = filter(selectionString, self.data)
  File "/home/MGLTools-1.5.4/MGLToolsPckgs/AutoDockTools/MoleculePreparation.py", line 996, in <lambda>
    ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors))
AttributeError: Bond instance has no attribute 'activeTors'


It must be a trivial error. Although for a novice like me looks terrible.

Can anybody HELP?

Thanks

Pan


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