OEMatchedPairAnalyzerOptions¶

class OEMatchedPairAnalyzerOptions

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

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

HasIndexableFragmentHeavyAtomRange¶

bool HasIndexableFragmentHeavyAtomRange() const

Returns whether a min-max range has been specified.

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.