OEMacrocycleOmega

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

class OEMacrocycleOmega

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

Code Examples

The OEMacrocycleOmega class defines the following public methods:

Constructors

OEMacrocycleOmega()
OEMacrocycleOmega(const OEMacrocycleOmegaOptions&)
OEMacrocycleOmega(const OEMacrocycleOmega&)

Default and copy constructors.

operator=

OEMacrocycleOmega &operator=(const OEMacrocycleOmega&)

Assignment operator.

Build

unsigned Build(OEChem::OEMCMolBase&) const

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

GetOptions

const OEMacrocycleOmegaOptions& GetOptions() const

See SetOptions method.

SetOptions

void SetOptions(const OEMacrocycleOmegaOptions&)

Sets options for generating conformer ensemble.

See also