OEMedChem TK 1.0.3¶
A new class,
OEMCSFragDatabase, has been implemented that supports an MCS fragmentation approach for returning Tanimoto and Tversky MCS similarity scores from a query against an indexed set of input structures. This approach is similar to the
OEMatchedPairAnalyzerand the API is functionally equivalent to the
OEFPDatabaseAPI for ease of use. Because the indexing phase of the input structures can be time-consuming, new functions to capture and reload the MCS fragmentation index are provided as
Two new functions,
OESetupMCSFragDatabaseOptions, have been added to allow configuration of indexing parameters from the command line for
A new function,
OEMCSFragDatabaseCoreQuery, has been added to annotate MCS fragment SMILES cores returned from
OEMCSMolSimScorewith SMARTS qualifiers. This allows more restrictive and meaningful mapping highlights to be applied for depicting similarity hit results.
OEMCSFragDatabaseclass now supports user-customization of the similarity score returned by implementing a class derived from
OEMCSSimFuncBase. Two concrete implementations of scoring functions,
OEMCSTverskySim, have been added.
The indexing performance of
OEMatchedPairAnalyzerhas been significantly improved. While this is highly dependent on the input structures and the requested indexing parameters, the provided default indexing settings with a drug-like set of structures show an indexing improvement of ~25%.
A new overloaded function,
OEIsMatchedPairAnalyzerFileType, has been added to simplify the validation of matched pair index files. The now unnecessary
OEIsWriteableMatchedPairAnalyzerfunctions have been deprecated.