molchrg.h File Reference

Assign Gasteiger partial charges. More...

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

Go to the source code of this file.

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

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Detailed Description

Assign Gasteiger partial charges.

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Define Documentation

#define OB_GASTEIGER_DENOM   20.02

Referenced by OBGastChrg::AssignPartialCharges().

#define OB_GASTEIGER_DAMP   0.5

Referenced by OBGastChrg::AssignPartialCharges().

#define OB_GASTEIGER_ITERS   6

Referenced by OBGastChrg::AssignPartialCharges().