OEMatchedPairTransformExtractModeΒΆ

This namespace contains constants that control transform generation during retrieval from the matched pair index.

Unspecified

This value indicates an unspecified or null mode value.

Default

This mode represents the default extraction mode of OEMatchedPairTransformExtractMode::Forward and OEMatchedPairTransformExtractMode::Backward.

AddAttachmentPts

This extraction mode requests that attachment point information be added to the returned transforms to indicate the number of neighbor atoms adjacent to the desired context atoms.

AddMCSCorrespondence

This extraction mode returns correspondence information for the matched pairs by annotating the maximum common substructure with atom mapping information to indicate the MCS core.

Backward

This mode requests that only backward direction transforms be returned where ‘backward’ indicates the direction of later indexed structures over earlier indexed structures.

Forward

This mode requests that only forward direction transforms be returned where ‘forward’ indicates the direction of earlier indexed structures over later indexed structures.

NoIsotopes

This mode suppresses isotopic information in the transformation to allow more general use of the transformation with mixed isotopic input structures.

NoMatchedPairData

This extraction mode suppress populating the delta data for the matched pairs in the returned transforms, for example if the transformation and the matched pair ids are all that is required.

NoMatchedPairs

This extraction mode suppress populating the transformations with matched pair id information, for example, if the transformation itself is the only information of interest.

NoSMARTS

This mode suppresses the addition of SMARTS qualifiers to the transformation which is present to ensure more accurate application of the transformation. If the transform is being used for purposes other than performing transformations, the suppression of SMARTS qualifiers may provide simplification for downstream use of the transformation information.

Sorted

Since the direction of the transformations returned is dependent on input order of the indexed structures, this mode attempts to perform a simple sorting of the right hand and left hand sides of the transformation to collapse forward and backward transformations to a more deterministic form.

SubstLimitSkip

This extraction mode option indicates that any indexed core structures that exceed the maximum substituent limit are to be entirely skipped during the extraction process. By default, any MMP cores with large numbers of substituents are truncated to the maximum value to avoid the combinatorics of generating huge numbers of matched molecular pair transformations.

SuppressNodeSort

This extraction mode option suppresses an internal sort which is used to return the largest MCS cores from the matched pairs. This is largely a debugging and analysis tool to allow examination of all matched pair cores.