OEMacrocycleOmegaOptions

Attention

PRELIMINARY-IMAGE 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.

Code Examples

The OEMacrocycleOmegaOptions class defines the following public methods:

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.

See also

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.