RDKit
Open-source cheminformatics and machine learning.
GasteigerCharges.h File Reference
#include <vector>

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Namespaces

namespace  RDKit
 

Includes a bunch of functionality for handling Atom and Bond queries.


Functions

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