molchrg.h File Reference
Assign Gasteiger partial charges. More...
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Namespaces | |
| namespace | OpenBabel |
Classes | |
| class | OBGastChrg |
| Assigns Gasteiger partial charges. More... | |
| class | GasteigerState |
| Helper class for OBGastChrg which stores the Gasteiger states of a given atom. More... | |
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().
