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*
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