rdkit.Chem.rdPartialCharges module

Module containing functions to set partial charges - currently Gasteiger Charges

rdkit.Chem.rdPartialCharges.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 [,int=12 [,bool=False]])