OEMacrocycleOmegaOptions¶

class OEMacrocycleOmegaOptions

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

Constructors¶

OEMacrocycleOmegaOptions()
OEMacrocycleOmegaOptions(const OEMacrocycleOmegaOptions &)

Default and copy constructors.

operator=¶

OEMacrocycleOmegaOptions &operator=(const OEMacrocycleOmegaOptions &)

Assignment operator.

GetEnergyWindow¶

double GetEnergyWindow() const

See SetEnergyWindow method.

GetIterCycleSize¶

unsigned int GetIterCycleSize() const

See SetIterCycleSize method.

GetMacrocycleBuilderOptions¶

OEMacrocycleBuilderOptions& GetMacrocycleBuilderOptions()
const OEMacrocycleBuilderOptions& GetMacrocycleBuilderOptions() const

See SetMacrocycleBuilderOptions method.

GetMaxConfs¶

unsigned GetMaxConfs() const

See SetMaxConfs method.

GetMaxIter¶

unsigned int GetMaxIter() const

See SetMaxIter method.

GetSliceEnsembleOptions¶

OESliceEnsembleOptions& GetSliceEnsembleOptions()
const OESliceEnsembleOptions& GetSliceEnsembleOptions() const

See SetSliceEnsembleOptions method.

SetEnergyWindow¶

bool SetEnergyWindow(const double)

See SetEnergyWindow method. Default: 20.

SetIterCycleSize¶

bool SetIterCycleSize(const unsigned int)

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

SetMacrocycleBuilderOptions¶

void SetMacrocycleBuilderOptions(const OEMacrocycleBuilderOptions&)

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

SetMaxConfs¶

bool SetMaxConfs(const unsigned)

See SetMaxConfs method. Default: 400.

SetMaxIter¶

bool SetMaxIter(const unsigned int)

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 would terminate before reaching this number. Default: 2000.

SetSliceEnsembleOptions¶

void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)

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