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ViewerFramework.VFCommand.Command --+ | mvCommand.MVCommand --+ | ComputeGasteigerCommand
Does work of computing gasteiger partial charges for each atom and entering each atom's charge in its '_charges' dictionary as value for key 'gasteiger' (rounded to 4 decimal places). Calls babel.assignHybridization(mol.allAtoms) for each molecule with atoms in nodes.Sets the current charge (its chargeSet field) of each atom to gasteiger. Package:Pmv Module :editCommands Class:ComputeGasteigerCommand Command:computeGasteiger Synopsis: None<---computeGasteiger(nodes, **kw) Requiured Arguments: nodes --- TreeNodeSet holding the current selection
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setupUndoBefore(self,
nodes) This method builds the self.undoCmds string. |
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__call__(self,
nodes,
**kw) None <- computeGasteiger(nodes, **kw) |
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doit(self,
nodes) virtual method. |
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Inherited from Inherited from Inherited from |
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Inherited from |
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None <- computeGasteiger(nodes, **kw) nodes --- TreeNodeSet holding the current selection
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