# OEMatchedPairTransformExtractOptions¶

class OEMatchedPairTransformExtractOptions


This class represents the OEMatchedPairTransformExtractOptions class that encapsulates properties that control extraction of matched molecular pair transformations.

## Constructors¶

OEMatchedPairTransformExtractOptions()


Default constructor that initializes an OEMatchedPairTransformExtractOptions object with the following properties:

Default parameters of OEMatchedPairTransformExtractOptions
Property Default value
transformation context OEMatchedPairContext_Default
extraction options OEMatchedPairTransformExtractMode_Default
maximum matched pair core structure substituents 200
skip maximum matched pair core index nodes exceeding substituent limit false
OEMatchedPairTransformExtractOptions(const OEMatchedPairTransformExtractOptions &rhs)


Copy constructor.

## operator=¶

OEMatchedPairTransformExtractOptions &operator=(const OEMatchedPairTransformExtractOptions &rhs)


Assignment operator.

## GetAttachmentPoints¶

bool GetAttachmentPoints() const


Returns the setting that requests the addition of attachment points on the matched pair transformation.

## GetContext¶

int GetContext() const


Returns the setting that controls the amount of core chemistry adjacent to the substituent attachment site for the matched pairs.

## GetDirection¶

unsigned int GetDirection() const


Returns the setting that controls the direction for the returned matched pair transformation. One of OEMatchedPairTransformExtractMode_Forward, OEMatchedPairTransformExtractMode_Backward, ( OEMatchedPairTransformExtractMode_Forward | OEMatchedPairTransformExtractMode_Backward ) (both) or OEMatchedPairTransformExtractMode_Sorted are supported. For OEMatchedPairTransformExtractMode_Sorted, the transformation is lexically sorted based on the reactants and products and may need to be inverted to have the transformation represent driving an arbitrary data property associated with the matched pair in a desired direction.

## GetIsotopes¶

bool GetIsotopes() const


Returns the setting that controls the generalization of the returned transformations for isotopic substitutions.

## GetMCSCorrespondence¶

bool GetMCSCorrespondence() const


Returns the setting that requests the addition of atom-atom mapping correspondence to the core of the matched pair transformation.

## GetMatchedPairData¶

bool GetMatchedPairData() const


Returns whether the matched pair data is included in the matched pair transformation. If only the transformation itself is required, there may not be a need for extraction of related matched pair indexed data.

## GetMatchedPairs¶

bool GetMatchedPairs() const


Returns whether the matched pair data ids are returned for the matched pair transformation. If only the transformation itself is required, there may not be a need for extraction of related matched pair indices.

## GetMaxMMPLimit¶

unsigned int GetMaxMMPLimit() const


Returns the requested upper limit of matched pairs for the extracted transformations.

## GetMaxSubstituentLimit¶

unsigned int GetMaxSubstituentLimit() const


Returns the setting for the maximum number of indexed core substituents that should be processed into matched pair transformations.

Warning

Setting this limit to 0 will suppress any core structure truncation or skipping activities, but may result in extremely poor transformation extraction performance owing to the combinatorial explosion of generating all NxM combinations of matched pairs.

## GetMaxSubstituentLimitSkip¶

bool GetMaxSubstituentLimitSkip() const


Returns whether the matched pair core structures in the index that have more than the OEMatchedPairTransformExtractOptions.GetMaxSubstituentLimit number of substituents are processed into matched pair transformation entries. If the setting is true, cores that exceed the limit are skipped, and if false, the substituent list is truncated to the first OEMatchedPairTransformExtractOptions.GetMaxSubstituentLimit substituents, if non-zero.

## GetMinMMPLimit¶

unsigned int GetMinMMPLimit() const


Returns the requested lower limit of matched pairs for the extracted transformations.

## GetMinSubstituentLimit¶

unsigned int GetMinSubstituentLimit() const


Returns the setting for the minimum number of core structure substituents for index nodes that should be processed into matched pair transformations.

## GetOptions¶

unsigned int GetOptions() const


Returns the bit option settings for the extraction options.

## GetSMARTS¶

bool GetSMARTS() const


Returns whether the matched pair transformations are annotated with additional SMARTS qualifiers to make the transformations more chemically relevant when used for generating chemical transformations from extracted matched pairs.

## SetAttachmentPoints¶

bool SetAttachmentPoints(bool val)


Set the option that controls the addition of attachment points on the matched pair transformation.

## SetContext¶

bool SetContext(int context) const


Sets the option that that controls the amount of core chemistry adjacent to the substituent attachment site in then matched pair transformation.

## SetDirection¶

bool SetDirection(unsigned int direction) const


Sets the specified transformation direction for the returned matched pair transformation. One of Forward, Backward, (Forward | Backward) (both) or Sorted are supported. For Sorted, the transformation is lexically sorted based on the reactants and products and may need to be inverted to have the transformation represent driving an arbitrary data property associated with the matched pair in a desired direction.

## SetIsotopes¶

bool SetIsotopes(bool require)


Sets the option that controls whether the transformation is allowed to be generalized for isotopic substitutions. If true, isotopic information will be included in the transformations for the chemical modifications.

## SetMCSCorrespondence¶

bool SetMCSCorrespondence(bool add)


Sets the option that requests the addition of atom-atom mapping correspondence to the core of the matched pair transformation.

## SetMatchedPairData¶

bool SetMatchedPairData(bool enable)


Sets the option that requests matched pair data be included in the matched pair transformation. If only the transformation itself is required, there may not be a need for extraction of related matched pair indexed data, so the data extraction can be disabled.

## SetMatchedPairs¶

bool SetMatchedPairs(bool enable)


Sets the option that requests that matched pair structure ids are returned for the matched pair transformation. If only the transformation itself is required, there may not be a need for extraction of related matched pair structure indices.

## SetMaxSubstituentLimitSkip¶

bool SetMaxSubstituentLimitSkip(bool skip)


Sets the option that controls whether the matched pair core structures in the index that have more than the OEMatchedPairTransformExtractOptions.GetMaxSubstituentLimit number of substituents are processed into matched pair transformation entries. If the setting is true, cores that exceed the limit are skipped, and if false, the substituent list is truncated to the first OEMatchedPairTransformExtractOptions.GetMaxSubstituentLimit substituents, if non-zero.

## SetMMPLimit¶

bool SetMMPLimit(unsigned int atLeast, unsigned int atMost=0)


Sets the requested range limits for the number matched pairs in the extracted transformations.

## SetSubstituentLimit¶

bool SetSubstituentLimit(unsigned int atLeast, unsigned int atMost=0)


Sets the requested range limits for the core structure index nodes to constrain processing to core index nodes matching the specified range.

Warning

Setting the maximum limit to 0 will suppress any core structure truncation or skipping activities, but may result in extremely poor transformation extraction performance owing to the combinatorial explosion of generating all NxM combinations of matched pairs and their associated transformations and data.

## SetOptions¶

bool SetOptions(unsigned int options)


Sets the bit option settings that control the transformation extraction activities.

## SetSMARTS¶

bool SetSMARTS(bool enable) const


Sets the option that indicates that matched pair transformations should be annotated with additional SMARTS qualifiers to make the transformations more chemically relevant when used for generating chemical transformations from extracted matched pairs.