OECreateMMPIndexOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OECreateMMPIndexOptions

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

Constructors

OECreateMMPIndexOptions()
OECreateMMPIndexOptions(const OEMatchedPairAnalyzerOptions &mmpopts)

Constructors that initialize an OECreateMMPIndexOptions object. The default constructor provides 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%

GetMaxRecord

unsigned int GetMaxRecord() const

Return the maximum number of records to index from the input structure file or 0 to indicate all structures should be indexed.

GetMMPOptions

const OEMatchedPairAnalyzerOptions& GetMMPOptions() const

Returns the options controlling the Matched Pair indexing information.

GetNumThreads

unsigned int GetNumThreads() const

Returns the number of threads to use during the indexing phase. If the number of threads specified is 0, OEGetNumProcessors will be used to interrogate the maximum threads allowed.

GetVerbose

unsigned int GetVerbose() const

Return the level of output verbosity during the indexing activity.

SetMaxRecord

void SetMaxRecord(unsigned int maxrec)

Sets the maximum number of records to index from the input structure file. 0 indicates all structures should be indexed.

SetNumThreads

void SetNumThreads(unsigned int nthreads) const

Sets the maximum number of threads to use during the indexing phase. If nthreads is set to 0, OEGetNumProcessors will be used to interrogate the maximum threads allowed.

SetTracer

void SetTracer(const OESystem::OEDots &dots)

Sets a tracer that can be used to show the progress of indexing.

See also

  • OEDots class in the OEChem TK manual

SetVerbose

void SetVerbose(unsigned int verbose)

Sets the level of output verbosity during the indexing activity. 0 (off), 1 (verbose), or 2 (very verbose) are sufficient values for output verbosity.