OEMatchedPairTransform

class OEMatchedPairTransform

This class embodies a unique transformation that relates one or more matched molecular pairs.

Constructors

OEMatchedPairTransform() -> OEMatchedPairTransform
OEMatchedPairTransform(xformstr: str, context: int) -> OEMatchedPairTransform
OEMatchedPairTransform(ForwardXForm: str, ReverseXForm: str,
                       context: int) -> OEMatchedPairTransform
OEMatchedPairTransform(rhs: OEMatchedPairTransform) -> OEMatchedPairTransform

Constructs an object from the passed arguments.

AddMatchedPair

AddMatchedPair(molpair: OEMatchedPair) -> bool
AddMatchedPair(fromIndex: int, fromSmiles: str, toIndex: int,
               toSmiles: str) -> bool

This method links a specific from and to structure to the transform.

CreateCopy

CreateCopy() -> OEMatchedPairTransform

GetMatchedPairContext

GetMatchedPairContext() -> int

Returns the chemistry context type for the transformation.

See also

• OEMatchedPairContext

GetMatchedPairs

GetMatchedPairs() -> Iterable[OEMatchedPair]
GetMatchedPairs(FromOrToIndex: int) -> Iterable[OEMatchedPair]
GetMatchedPairs(fromIndex: int, toIndex: int) -> Iterable[OEMatchedPair]

Returns an iterator of the all the matched pairs associated with this transformation, or restricts the returned matched pairs that meeting the from or to index constraint.

See also

• OEMatchedPair

GetMolecule

GetMolecule(molindex: int) -> str

This method retrieves the molecule of the specified molecule id from the transform.

GetMoleculeTitle

GetMoleculeTitle(molindex: int) -> str

This method returns a molecule title for the passed molecule index.

GetTransform

GetTransform() -> str

Returns the reaction transformation string that can be used to instantiate a OEUniMolecularRxn object.

HasMatchedPair

HasMatchedPair(FromOrToIndex: int) -> bool
HasMatchedPair(fromIndex: int, toIndex: int) -> bool

Returns a boolean to indicate if the specific molecule pair is registered with this transformation.

Invert

Invert() -> bool

Reverses the direction of the transform and the matched pair information for the transformation.

Warning

If the transform was extracted with SMART query qualifiers for use in molecule transformation activities, the inversion of the transform will result in the query features moved to the product side of the reaction. Inverting transformations is only meaningful when using the OEMatchedPairTransformExtractMode_NoSMARTS extraction option.

NumMatchedPairs

NumMatchedPairs() -> int

Returns a count of the number of matched molecular pairs registered with this transformation.

SetMoleculeTitle

SetMoleculeTitle(molindex: int, name: str) -> bool

This method set the molecule title for the passed molecule index.

SetTransform

SetTransform(xform: str, context: int) -> bool
SetTransform(ForwardXForm: str, ReverseXForm: str, context: int) -> bool

Sets the internal reaction transformation string.