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(...) 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
    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:
        ComputeGasteigerCharges(RDKit::ROMol const* mol, int nIter=12, bool throwOnParamFailure=False) -> void*