OEMatchedPairAnalyzerOptions

class OEMatchedPairAnalyzerOptions

Encapsulates the properties that control a matched pair analysis.

Constructors

OEMatchedPairAnalyzerOptions(processorType: int) -> 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(rhs: OEMatchedPairAnalyzerOptions) -> OEMatchedPairAnalyzerOptions

Copy constructor.

ClearIndexableFragmentRange

ClearIndexableFragmentRange() -> None

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

GetFragmentationLimit

GetFragmentationLimit() -> int

Return the bond fragmentation limit value.

GetIndexableFragmentRangeMax

GetIndexableFragmentRangeMax() -> float

Return the maximum range of the indexable fragment filter.

GetIndexableFragmentRangeMin

GetIndexableFragmentRangeMin() -> float

Return the minimum range of the indexable fragment filter.

GetMaxAtomFilter

GetMaxAtomFilter() -> int

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

GetOptions

GetOptions() -> int

Return the options setting value. The default is OEMatchedPairOptions_Default.

GetProcessorType

GetProcessorType() -> int

Return the processor type. The type using the default constructor is OEMatchedPairProcessor_Default

HasIndexableFragmentHeavyAtomRange

HasIndexableFragmentHeavyAtomRange() -> bool

Returns whether a min-max range has been specified.

ModifyOptions

ModifyOptions(addopts: int, delopts: int) -> bool

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

SetFragmentationLimit(limit: int) -> bool

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

SetIndexableFragmentRange

SetIndexableFragmentRange(minHeavyAtomPercent: float,
                          maxHeavyAtomPercent: float) -> bool

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

SetMaxAtomFilter(numAtoms: int) -> bool

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

SetOptions

SetOptions(opts: int) -> bool

Set the options value. The default is OEMatchedPairOptions_Default.

SetProcessorType

SetProcessorType(processorType: int) -> bool

Sets the index processor type to the requested value.