OETorsionScanner

class OETorsionScanner

This class provides an interface to perform potential energy scanning for a selected torsion in the input molecule. Torsion scan is preformed by a series of constrained optimizations in which all internal degrees of freedom but selected torsion, are optimized.

See also

• OETorsionScan method

• OETorsionScanOptions class

• OETorsionScanResult class

The OETorsionScanner class defines the following public methods:

• GetLowestEnergyConfs

• GetLowestEneResults

• GetScannedAngles

• GetSinglePointConfs

• Scan

Constructor

OETorsionScanner(opts: OETorsionScanOptions = OETorsionScanOptions()) -> OETorsionScanner
OETorsionScanner(arg2: OETorsionScanner) -> OETorsionScanner

Default and copy constructors.

Assignment operator.

GetLowestEnergyConfs

GetLowestEnergyConfs(dst: OEMol) -> bool

Returns the optimized lowest energy conformers corresponding to each of the angles that scanning was performed. The Scan must be performed before calling this method.

GetLowestEneResults

GetLowestEneResults() -> Iterable[OETorsionScanResult]

Returns the lowest energy scan results corresponding to each of the angles that scanning was performed. The Scan must be performed before calling this method.

GetScannedAngles

GetScannedAngles() -> OEDoubleVector

Returns all the angles at which scanning was performed. The Scan must be performed before calling this method.

GetSinglePointConfs

GetSinglePointConfs(dst: OEMol, angle: float) -> bool

Returns all the optimized conformers corresponding to the specified angle. The Scan must be performed before calling this method.

Scan

Scan(src: OEMol, torsion: OETorsion) -> int

Perform torsion scanning for the specified torsion on the input molecule.