OEMacrocycleOmega

class OEMacrocycleOmega

This class defines an interface for generating ensembles of conformers of macrocycle molecules.

See also

• OEMacrocycleOmegaOptions class

• OEMacrocycleBuilder class

Code Examples

• Generating Macrocycle Conformers example

The OEMacrocycleOmega class defines the following public methods:

• Build

• GetOptions and SetOptions

Constructors

OEMacrocycleOmega(const OEMacrocycleOmegaOptions& argOpts = OEMacrocycleOmegaOptions())
OEMacrocycleOmega(const OEMacrocycleOmega&)

Default and copy constructors.

Build

unsigned Build(OEChem::OEMCMolBase&) const

Generates conformer ensemble for a macrocyclic molecule. Returns OEOmegaReturnCode.Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace.

GetOptions

const OEMacrocycleOmegaOptions& GetOptions() const

See the SetOptions method.

SetOptions

void SetOptions(OEMacrocycleOmegaOptions& argOpts)

Sets the options for generating a conformer ensemble.

See also

• OEMacrocycleOmegaOptions class