Open Babel: molchrg.h File Reference

Classes | Namespaces | Defines

# 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

## Detailed Description

Assign Gasteiger partial charges.

## 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().

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