OEMacrocycleOmegaOptions

class OEMacrocycleOmegaOptions : public OESystem::OEOptions

This class provides an interface to set up options required for generating an ensemble of macrocycle molecule conformers.

Constructors

OEMacrocycleOmegaOptions() -> OEMacrocycleOmegaOptions
OEMacrocycleOmegaOptions(arg2: OEMacrocycleOmegaOptions) -> OEMacrocycleOmegaOptions

Default and copy constructors.

GetEnergyWindow

GetEnergyWindow() -> float

See the SetEnergyWindow method.

GetIterCycleSize

GetIterCycleSize() -> int

See the SetIterCycleSize method.

GetMacrocycleBuilderOptions

GetMacrocycleBuilderOptions() -> OEMacrocycleBuilderOptions

See the SetMacrocycleBuilderOptions method.

GetMaxConfs

GetMaxConfs() -> int

See the SetMaxConfs method.

GetMaxIter

GetMaxIter() -> int

See the SetMaxIter method.

GetSliceEnsembleOptions

GetSliceEnsembleOptions() -> OESliceEnsembleOptions

See SetSliceEnsembleOptions method.

SetEnergyWindow

SetEnergyWindow(value: float) -> bool

See the SetEnergyWindow method. Default: 20

SetIterCycleSize

SetIterCycleSize(value: int) -> bool

Sets the number of new conformers that are to be attempted before checking if a new minimum was found. Conformer generation finishes if no new minimum is found during an iteration cycle. Default: 100

SetMacrocycleBuilderOptions

SetMacrocycleBuilderOptions(opts: OEMacrocycleBuilderOptions) -> None

Sets the options that are to be used for generating new conformers.

SetMaxConfs

SetMaxConfs(value: int) -> bool

See the SetMaxConfs method. Default: 400

SetMaxIter

SetMaxIter(value: int) -> bool

Sets the maximum number of iteration cycles are to be attempted. If the desired number of unique conformers are already generated in the ensemble, conformer generation will terminate before reaching this number. Default: 2000

SetSliceEnsembleOptions

SetSliceEnsembleOptions(opts: OESliceEnsembleOptions) -> None

Sets the options that are to be used for removing duplicate conformers during macrocycle conformer ensemble generation.