OEOptimizedAM1

class OEOptimizedAM1

Note

This is a low level api class that allows access to advanced functionality from semi-empirical method calculations. It is recommended that you use the high level api method OEAssignCharges with OEAM1Charges options to assign AM1 charges on a molecule.

The OEOptimizedAM1 class optimizes OEAM1 followed by calculation of Mulliken-type partial charges and other relevant quantities.

The input must be a 3D molecule, and the AM1 parameters must be available for each atom type in the molecule.

The OEOptimizedAM1 class defines the following public methods:

CalcAM1

Constructors

OEOptimizedAM1(wvnFnType: int = OEMethodType_AM1) -> OEOptimizedAM1
OEOptimizedAM1(arg2: OEOptimizedAM1) -> OEOptimizedAM1

Default and copy constructors.

The wave functype could be any value defined in OEMethodType namespace.

CalcAM1

CalcAM1(results: OEAM1Results, mol: Union[OEGraphMol,OEQMol]) -> bool
CalcAM1(results: OEAM1Results, mol: OEMol) -> bool

Optimizes and performs AM1 calculation on the specified molecule and fills up the specified OEAM1Results with calculated results. Returns false if calculation was not successful.