OEMacrocycleOmegaOptions¶

Attention

This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

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.

GetDuplicateScanOptions¶

OEDuplicateScanOptions& GetDuplicateScanOptions()
const OEDuplicateScanOptions& GetDuplicateScanOptions() const

See SetDuplicateScanOptions method.

GetIterCycleSize¶

unsigned int GetIterCycleSize() const

See SetIterCycleSize method.

GetMacrocycleBuilderOptions¶

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

See SetMacrocycleBuilderOptions method.

GetMaxIter¶

unsigned int GetMaxIter() const

See SetMaxIter method.

SetDuplicateScanOptions¶

void SetDuplicateScanOptions(const OEDuplicateScanOptions&)

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

SetIterCycleSize¶

void 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.

SetMaxIter¶

void 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 genertion would terminate before reaching this number. Default: 2000.