OEMatchedPairAnalyzerOptions

class OEMatchedPairAnalyzerOptions

This class represents the OEMatchedPairAnalyzerOptions class that encapsulates properties to control a matched pair analysis.

See also

Constructors

OEMatchedPairAnalyzerOptions()

Default constructor that initializes an OEMatchedPairAnalyzerOptions object with the following properties:

Default parameters of OEMatchedPairAnalyzerOptions
Property Default value
processor type OEMatchedPairProcessor::Default
options OEMatchedPairOptions::Default
bond fragmentation limit 20
heavy atom filter 100
indexable fragment filter based on
min,max heavy atom percentage of the
input structure
85-100%
OEMatchedPairAnalyzerOptions(const OEMatchedPairAnalyzerOptions &rhs)

Copy constructor.

operator=

OEMatchedPairAnalyzerOptions &operator=(const OEMatchedPairAnalyzerOptions &rhs)

Assignment operator.

ClearIndexableFragmentRange

void ClearIndexableFragmentRange()

Clears the min-max range, which removes the fragment range filter and results in indexing fragments of all sizes.

GetFragmentationLimit

unsigned int GetFragmentationLimit() const

Return the bond fragmentation limit value.

GetIndexableFragmentRangeMax

float GetIndexableFragmentRangeMax() const

Return the maximum range of the indexable fragment filter.

GetIndexableFragmentRangeMin

float GetIndexableFragmentRangeMin() const

Return the minimum range of the indexable fragment filter.

GetMaxAtomFilter

unsigned int GetMaxAtomFilter() const

Return the maximum heavy atom filter value. Input structures with more than this number of heavy atoms will be rejected.

GetOptions

unsigned int GetOptions() const

Return the options setting value. The default is OEMatchedPairOptions::Default.

GetProcessorType

unsigned int GetProcessorType() const

Return the processor type. The type using the default constructor is OEMatchedPairProcessor::Default

ModifyOptions

bool ModifyOptions(unsigned int addopts, unsigned int delopts)

An active analyzer has a limited set of options that can be altered once it has been instantiated as many of the options affect the internal indexing contents. This method can be used to alter any options that do not affect the internal index state.

SetFragmentationLimit

bool SetFragmentationLimit(unsigned int limit)

Set the bond fragmentation limit. Any structures that generate more fragmentation bonds than this limit are rejected.

SetIndexableFragmentRange

bool SetIndexableFragmentRange(float minHeavyAtomPercent, float maxHeavyAtomPercent)

Sets the min-max heavy atom percentage range to request which fragment sizes should be indexed. The default is 85-100% of the input structures.

SetMaxAtomFilter

bool SetMaxAtomFilter(unsigned int numAtoms)

Sets the maximum heavy atom filter value. Input structures with more than this number of heavy atoms will be rejected for indexing.

SetOptions

bool SetOptions(unsigned int opts)

Set the options value. The default is OEMatchedPairOptions::Default.

SetProcessorType

bool SetProcessorType(unsigned int processorType=OEMatchedPairProcessor::Default)

Sets the index processor type to the requested value.

See also