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:
Constructors
OEMacrocycleOmega(argOpts: OEMacrocycleOmegaOptions = OEMacrocycleOmegaOptions()) -> OEMacrocycleOmega
OEMacrocycleOmega(arg2: OEMacrocycleOmega) -> OEMacrocycleOmega
Default and copy constructors.
Build
Build(mol: OEMol) -> int
Generates conformer ensemble for a macrocyclic molecule. Returns
OEOmegaReturnCode_Success if
the process succeeds, otherwise returns an error code from the
OEOmegaReturnCode namespace.
GetOptions
GetOptions() -> OEMacrocycleOmegaOptions
See the SetOptions method.
SetOptions
SetOptions(argOpts: OEMacrocycleOmegaOptions) -> None
Sets the options for generating a conformer ensemble.
See also
OEMacrocycleOmegaOptions class