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

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Classes

class  RDKit::GasteigerParams

Namespaces

namespace  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
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