OEMatchedPairTransformExtractOptions

class OEMatchedPairTransformExtractOptions

Encapsulates the properties that control extraction of matched molecular pair transformations.

See also

• OEMatchedPairAnalyzer class

• OEMatchedPairGetTransforms function

Constructors

OEMatchedPairTransformExtractOptions(context: int, options: int) -> 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(rhs: OEMatchedPairTransformExtractOptions) -> OEMatchedPairTransformExtractOptions

Copy constructor.

GetAttachmentPoints

GetAttachmentPoints() -> bool

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

GetContext

GetContext() -> int

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

See also

• OEMatchedPairContext_Default

GetDirection

GetDirection() -> int

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.

See also

• OEMatchedPairTransformExtractMode_Default

• OEMatchedPairTransform.Invert

GetIsotopes

GetIsotopes() -> bool

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

GetMCSCorrespondence

GetMCSCorrespondence() -> bool

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

GetMatchedPairData

GetMatchedPairData() -> bool

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

GetMatchedPairs() -> bool

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

GetMaxMMPLimit() -> int

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

GetMaxSubstituentLimit

GetMaxSubstituentLimit() -> int

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

GetMaxSubstituentLimitSkip() -> bool

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

GetMinMMPLimit() -> int

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

GetMinSubstituentLimit

GetMinSubstituentLimit() -> int

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

GetOptions

GetOptions() -> int

Returns the bit option settings for the extraction options.

See also

• OEMatchedPairTransformExtractMode

GetSMARTS

GetSMARTS() -> bool

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

SetAttachmentPoints(val: bool) -> bool

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

SetContext

SetContext(context: int) -> bool

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

See also

• OEMatchedPairContext_Default

SetDirection

SetDirection(direction: int) -> bool

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.

See also

• OEMatchedPairTransformExtractMode_Default

• OEMatchedPairTransform.Invert

SetIsotopes

SetIsotopes(val: bool) -> bool

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

SetMCSCorrespondence(val: bool) -> bool

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

SetMatchedPairData

SetMatchedPairData(val: bool) -> bool

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

SetMatchedPairs(val: bool) -> bool

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

SetMaxSubstituentLimitSkip(val: bool) -> bool

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

SetMMPLimit(atLeast: int, atMost: int = 0) -> bool

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

SetSubstituentLimit

SetSubstituentLimit(atLeast: int, atMost: int = 0) -> bool

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

SetOptions(opts: int) -> bool

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

See also

• OEMatchedPairTransformExtractMode

SetSMARTS

SetSMARTS(val: bool) -> bool

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.