OEMatchedPairAnalyzer

class OEMatchedPairAnalyzer

Performs a matched pair indexing analysis on an input set of structures.

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Constructors

OEMatchedPairAnalyzer(opts: OEMatchedPairAnalyzerOptions = OEMatchedPairAnalyzerOptions()) -> OEMatchedPairAnalyzer

Default constructor that initializes the analysis engine with the default options defined by OEMatchedPairAnalyzerOptions.

OEMatchedPairAnalyzer(opts: OEMatchedPairAnalyzerOptions = OEMatchedPairAnalyzerOptions()) -> OEMatchedPairAnalyzer

Constructor that initializes the analysis engine with the options defined by the OEMatchedPairAnalyzerOptions argument.

AddMol

AddMol(inmol: Union[OEGraphMol,OEMol,OEQMol], recID: int = -1) -> int

Add the molecule to the index and return the 0-based recordID if the structure was successfully added, or a negative index if the structure was unable to be indexed. Negative values can be used to retrieve status information detail for indexing failures. The optional user-defined recordID is provided to allow indexed matched pairs to be referenced to externally maintained data structures. If the provided recordID is less than zero, an autogenerated index is returned which is an index greater than all ids seen so far.

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GetMaxMolIdx

GetMaxMolIdx() -> int

Returns one more than the maximum molecule index this Matched Pair index currently contains.

GetMolecule

GetMolecule(mol: Union[OEGraphMol,OEMol,OEQMol], recID: int,
            includeData: bool = True) -> bool

Returns the molecule referenced by molID in the index. An optional includeData argument controls whether generic data present on the molecule at index time is also returned.

GetOptions

GetOptions() -> OEMatchedPairAnalyzerOptions

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GetProcessorID

GetProcessorID() -> str

Returns a character string name of the processor type.

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GetProcessorType

GetProcessorType() -> int

Returns a constant representing the processor type in use.

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IsIndexed

IsIndexed(recID: int) -> bool

Returns whether the specified record id has been indexed.

NumIndexNodes

NumIndexNodes() -> int

Return a count of the number of index nodes currently present in the index.

NumMatchedPairs

NumMatchedPairs() -> int

Return a count of the number of matched molecular pairs currently present in the index.

NumMols

NumMols() -> int

Return a count of the number of molecules that have currently been added to the index.

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.

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