OEMatchedPairTransform¶

class OEMatchedPairTransform

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

Constructors¶

OEMatchedPairTransform()
OEMatchedPairTransform(const OEMatchedPairTransform &rhs)
OEMatchedPairTransform(const std::string &xformString,
                       int context=OEMatchedPairContext::Default)
OEMatchedPairTransform(const std::string &ForwardXForm,
                       const std::string &ReverseXForm,
                       int context=OEMatchedPairContext::Default)

Constructs an object from the passed arguments.

operator=¶

OEMatchedPairTransform &operator=(const OEMatchedPairTransform &rhs)

Assignment operator that copies the data of the ‘rhs’ OEMatchedPairTransform object.

AddMatchedPair¶

bool AddMatchedPair(const OEMatchedPair &mmp)
bool AddMatchedPair(unsigned int fromIndex, const std::string &fromSmiles,
                    unsigned int toIndex, const std::string &toSmiles)

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

CreateCopy¶

OEMatchedPairTransform *CreateCopy() const

GetMatchedPairContext¶

int GetMatchedPairContext() const

Returns the chemistry context type for the transformation.

GetMatchedPairs¶

OESystem::OEIterBase<OEMatchedPair> *GetMatchedPairs() const
OESystem::OEIterBase<OEMatchedPair> *GetMatchedPairs(unsigned int fromORtoIndex) const
OESystem::OEIterBase<OEMatchedPair> *GetMatchedPairs(unsigned int fromIndex, unsigned int toIndex) const

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.

GetMolecule¶

bool GetMolecule(unsigned int index, std::string &molsmi) const
std::string GetMolecule(unsigned int index) const

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

GetMoleculeTitle¶

bool GetMoleculeTitle(unsigned int index, std::string &name)
std::string GetMoleculeTitle(unsigned int index)

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

GetTransform¶

const std::string &GetTransform() const

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

HasMatchedPair¶

bool HasMatchedPair(unsigned int FromOrToIndex) const
bool HasMatchedPair(unsigned int fromIndex, unsigned int toIndex) const

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

Invert¶

bool Invert()

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¶

unsigned int NumMatchedPairs() const

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

SetMoleculeTitle¶

bool SetMoleculeTitle(unsigned int index, const std::string &name)

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

SetTransform¶

bool SetTransform(const std::string &xform, int context=OEMatchedPairContext::Default)
bool SetTransform(const std::string &ForwardXForm, const std::string &ReverseXForm, int context=OEMatchedPairContext::Default)

Sets the internal reaction transformation string.