OEMatchedPairTransformExtractOptions¶
class OEMatchedPairTransformExtractOptions
This class represents the OEMatchedPairTransformExtractOptions
class
that encapsulates properties that control extraction of matched molecular pair transformations.
See also
OEMatchedPairAnalyzer
classOEMatchedPairGetTransforms
function
Constructors¶
OEMatchedPairTransformExtractOptions()
Default constructor that initializes an OEMatchedPairTransformExtractOptions
object with the following properties:
Property 
Default value 

transformation context 

extraction options 

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.
See also
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 atomatom 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 nonzero.
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.
See also
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)
Sets the option that that controls the amount of core chemistry adjacent to the substituent attachment site in then matched pair transformation.
See also
SetDirection¶
bool SetDirection(unsigned int direction)
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 atomatom 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 nonzero.
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.
See also
SetSMARTS¶
bool SetSMARTS(bool enable)
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.