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

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Namespaces

 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)