RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
GasteigerCharges.h File Reference
#include <RDGeneral/export.h>
#include <vector>

Go to the source code of this file.

Namespaces

namespace  RDKit
 Std stuff.
 

Functions

RDKIT_PARTIALCHARGES_EXPORT void RDKit::computeGasteigerCharges (const ROMol *mol, int nIter=12, bool throwOnParamFailure=false)
 
RDKIT_PARTIALCHARGES_EXPORT void RDKit::computeGasteigerCharges (const ROMol &mol, int nIter=12, bool throwOnParamFailure=false)
 
RDKIT_PARTIALCHARGES_EXPORT void RDKit::computeGasteigerCharges (const ROMol &mol, std::vector< double > &charges, int nIter=12, bool throwOnParamFailure=false)