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.

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.

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.