Chem.rdPartialCharges

Package Chem :: Module rdPartialCharges |
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# Module rdPartialCharges

    Module containing functions to set partial charges - currently Gasteiger Charges

Functions | [hide private]
ComputeGasteigerCharges(...) ComputeGasteigerCharges( (Mol)mol [, (int)nIter=12 [, (bool)throwOnParamFailure=False]]) -> None : Compute Gasteiger partial charges for molecule The charges are computed using an iterative procedure presented in Ref : J.Gasteiger, M. | source code

Function Details | [hide private]

### ComputeGasteigerCharges(...) | source code
    ComputeGasteigerCharges( (Mol)mol [, (int)nIter=12 [, (bool)throwOnParamFailure=False]]) -> None :
        Compute Gasteiger partial charges for molecule

         The charges are computed using an iterative procedure presented in

         Ref : J.Gasteiger, M. Marseli, Iterative Equalization of Oribital Electronegatiity
         A Rapid Access to Atomic Charges, Tetrahedron Vol 36 p3219 1980

         The computed charges are stored on each atom are stored a computed property ( under the name
         _GasteigerCharge). In addition, each atom also stored the total charge for the implicit hydrogens
         on the atom (under the property name _GasteigerHCharge)

         ARGUMENTS:

            - mol : the molecule of interrest
            - nIter : number of iteration (defaults to 12)
            - throwOnParamFailure : toggles whether or not an exception should be raised if parameters
              for an atom cannot be found.  If this is false (the default), all parameters for unknown
              atoms will be set to zero.  This has the effect of removing that atom from the iteration.

        C++ signature :
            void ComputeGasteigerCharges(RDKit::ROMol const* [,int=12 [,bool=False]])