molchrg.h File Reference

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

Go to the source code of this file.

Classes
class	GasteigerState
class	OBGastChrg

Namespaces
	OpenBabel

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

Detailed Description

Assign Gasteiger partial charges.

Macro Definition Documentation

OB_GASTEIGER_DENOM

#define OB_GASTEIGER_DENOM   20.02

Referenced by OBGastChrg::AssignPartialCharges().

OB_GASTEIGER_DAMP

#define OB_GASTEIGER_DAMP   0.5

Referenced by OBGastChrg::AssignPartialCharges().

OB_GASTEIGER_ITERS

#define OB_GASTEIGER_ITERS   6

Referenced by OBGastChrg::AssignPartialCharges().