RDKit
Open-source cheminformatics and machine learning.
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GasteigerParams.h File Reference
#include <RDGeneral/types.h>
#include <string>
#include <map>

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Classes

class  RDKit::GasteigerParams
 

Namespaces

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

Variables

std::string RDKit::paramData
 
std::string RDKit::additionalParamData
 
const double RDKit::IONXH = 20.02
 
const double RDKit::DAMP_SCALE = 0.5
 
const double RDKit::DAMP = 0.5