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(unsigned int fromIndex, unsigned int toIndex, bool bVerifyIndexedReferences=true)
bool AddMatchedPair(unsigned int fromIndex, unsigned int toIndex,
                    unsigned int fromInstance, unsigned int toInstance,
                    bool bVerifyIndexedReferences=true)

This method adds a specific from and to structure index to the transform data.

AddMolecule

bool AddMolecule(unsigned int id, const std::string &molsmi,
                 const OESystem::OEContainer *moldata)

This method adds a molecule index, SMILES and optional SD data for a specific molecule to the transform.

AddMoleculeInstance

unsigned int AddMoleculeInstance(const std::string &molsmi)

This method adds a specific molecule instance to the transform. This is used internally to register alternate annotations for a specific structure of a molecular pair with MCS correspondence information.

AddMoleculeTitle

bool AddMoleculeTitle(unsigned int id, const std::string &name)

This method registers a molecule title for the passed id.

CreateCopy

OEMatchedPairTransform *CreateCopy() const

GetMatchedPairContext

int GetMatchedPairContext() const

Returns the chemistry context type for the transformation.

GetMatchedPairs

OESystem::OEIterBase<OEMatchedPair> *GetMatchedPairs() const

Returns an iterator of the matched pairs associated with this transformation.

See also

GetMolecule

bool GetMolecule(unsigned int id, std::string &molsmi,
                 OESystem::OEContainer *moldata=0)
std::string GetMolecule(unsigned int id)

This method retrieves the molecule data from the transform data.

GetMoleculeInstance

bool GetMoleculeInstance(unsigned int id, unsigned int instanceId,
                         std::string &molsmi, OESystem::OEContainer *moldata=0)
std::string GetMoleculeInstance(unsigned int id, unsigned int instanceId)

This method retrieves the molecule data from the transform data.

GetMoleculeTitle

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

This method returns a registered molecule title for the passed id.

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 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.

IsIndexed

bool IsIndexed(unsigned int id) const
bool IsIndexed(unsigned int id, unsigned int instId) const

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

NumMatchedPairs

unsigned int NumMatchedPairs() const

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

SetTransform

bool SetTransform(const std::string &xform)

Sets the internal reaction transformation string.