molchrg.h File Reference

Assign Gasteiger partial charges. More...

#include <openbabel/babelconfig.h>
#include <vector>

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Classes

class  GasteigerState
 Helper class for OBGastChrg which stores the Gasteiger states of a given atom. More...
class  OBGastChrg
 Assigns Gasteiger partial charges. More...

Namespaces

namespace  OpenBabel

Defines

#define OB_GASTEIGER_DENOM   20.02
#define OB_GASTEIGER_DAMP   0.5
#define OB_GASTEIGER_ITERS   6

Detailed Description

Assign Gasteiger partial charges.


Define Documentation

#define OB_GASTEIGER_DENOM   20.02
#define OB_GASTEIGER_DAMP   0.5
#define OB_GASTEIGER_ITERS   6
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