GasteigerCharges.h File Reference

#include <RDGeneral/export.h>
#include <vector>

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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)