OEMatchedPairOptions

This namespace contains constants representing various supported options to control a matched pair analysis.

AllCuts

This constant requests analysis of all fragmentation cuts from the processor-specific fragmentation strategy.

ComboCuts

This constant requests analysis of all single, double, triple combination fragmentation cuts from the processor-specific fragmentation strategy.

Default

This constant represents the default options setting for matched pair analysis which is OEMatchedPairOptions::AllCuts, OEMatchedPairOptions::UniquesOnly, OEMatchedPairOptions::IndexHSites and OEMatchedPairOptions::ExportHKeys.

DefaultFragIndex

This constant represents the default options setting for MCS fragment database indexing, which is OEMatchedPairOptions::AllCuts and OEMatchedPairOptions::IndexHSites.

DoubleCuts

This constant requests analysis of only double fragmentation cuts from the processor-specific fragmentation strategy.

ExportCompression

This constant affects the serialization of information from a OEMatchedPairAnalyzer instance. If enabled, singleton index nodes are not exported, thereby dramatically reducing the size of the serialized information. This option should only be used to export information from a static index since reading of this compressed index information and indexing of additional input structures miss valid matched molecular pairs.

ExportHKeys

This constant affects the serialization of information from a OEMatchedPairAnalyzer instance. If enabled, extra index information that supports the OEMatchedPairOptions::IndexHSites capability is serialized to the output file to increase index loading performance. If this information is suppressed, the serialized file size will be 10-20% smaller and this information will be regenerated as needed. If OEMatchedPairOptions::IndexHSites is not enabled, this option has no effect on serialization or deserialization.

IndexHSingleCuts

This constant activates additional indexing activity in order to capture matched pairs that differ by hydrogen presence at one or more of the substitution sites for SingleCuts only.

IndexHSites

This constant activates additional indexing activity in order to capture matched pairs that differ by hydrogen presence at one or more of the substitution sites for all fragmentation cut types.

SingleCuts

This constant requests analysis of only single fragmentation cuts from the processor-specific fragmentation strategy.

TripleCuts

This constant requests analysis of only triple fragmentation cuts from the processor-specific fragmentation strategy.

UniquesOnly

This constant requests uniqueness checking using canonical SMILES of the input structures to avoid duplicated indexed fragments.

ValidAlterOpts

This constant is a bit mask of all the options that can be changed on an active OEMatchedPairAnalyzer instance.

ValidFragIndexOpts

This constant is a bit mask of all the valid read-only option values for an active OEMCSFragDatabase instance.

ValidIndexOpts

This constant is a bit mask of all the valid read-only option values for an active OEMatchedPairAnalyzer instance.

ValidOptions

This constant is a bit mask of all the valid option values and is a union of OEMatchedPairOptions::ValidAlterOpts and OEMatchedPairOptions::ValidIndexOpts