OEMacrocycleOmegaOptions¶
class OEMacrocycleOmegaOptions
This class provides an interface to setup options required for generating ensemble of macrocycle molecule conformers.
See also
- OEMacrocycleOmega class
- OESliceEnsembleOptions class
- OEMacrocycleBuilderOptions class
Code Examples
- Generating Macrocycle Conformers example
- The OEMacrocycleOmegaOptions class defines the following public methods:
Constructors¶
OEMacrocycleOmegaOptions()
OEMacrocycleOmegaOptions(const OEMacrocycleOmegaOptions &)
Default and copy constructors.
operator=¶
OEMacrocycleOmegaOptions &operator=(const OEMacrocycleOmegaOptions &)
Assignment operator.
GetMacrocycleBuilderOptions¶
OEMacrocycleBuilderOptions& GetMacrocycleBuilderOptions()
const OEMacrocycleBuilderOptions& GetMacrocycleBuilderOptions() const
See SetMacrocycleBuilderOptions method.
GetSliceEnsembleOptions¶
OESliceEnsembleOptions& GetSliceEnsembleOptions()
const OESliceEnsembleOptions& GetSliceEnsembleOptions() const
See SetSliceEnsembleOptions method.
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.
See also
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.
See also
- OESliceEnsembleOptions class