OEMatchedPair

class OEMatchedPair

This class identifies a specific matched molecular pair.

Constructors

OEMatchedPair(const OEMatchedPair &rhs)
OEMatchedPair(unsigned int fromIndex=0u, unsigned int toIndex=0u, const char *fromSmiles=0,
              const char *toSmiles=0)

Constructs an object from the passed arguments.

operator=

OEMatchedPair &operator=(const OEMatchedPair &rhs)

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

AddSDData

bool AddSDData(const std::string &tag, const std::string &fromValue,
               const std::string &toValue)

Add SD data information to the matched pair. The tag is the field name of the SD data and the from and to arguments indicate the respective data for the molecular pair.

ClearSDData

void ClearSDData()

Deletes all SD data recorded for the molecular pair.

CreateCopy

OEMatchedPair *CreateCopy() const

FromIndex

unsigned int FromIndex() const

This is the from index of the matched molecular pair.

FromSmiles

const std::string &FromSmiles() const

This is the from SMILES string of the matched molecular pair.

GetDataTags

OESystem::OEIterBase<const std::string> *GetDataTags() const

This method returns an iterator of over the SD data field tags recorded for the matched molecular pair.

GetFromSDData

std::string GetFromSDData(const std::string &tag)

This method returns SD data with the specified ‘tag’ for the from structure of the matched molecular pair.

GetSDData

bool GetSDData(const std::string &tag, std::string &fromValue,
               std::string &toValue) const

This method returns SD data for the specific data field requested for the matched molecular pair. If either of the from or to structures have no data present, an empty string is returned.

GetToSDData

std::string GetToSDData(const std::string &tag)

This method returns SD data with the specified ‘tag’ for the to structure of the matched molecular pair.

HasSDData

bool HasSDData(const std::string &tag) const

This method returns a boolean indicating whether SD data of field name ‘tag’ is present for either of the from or to structures.

NumDataTags

unsigned int NumDataTags() const

This method returns the number of SD data tags present for the molecular pair.

ToIndex

unsigned int ToIndex() const

This is the to index of the matched molecular pair.

ToSmiles

const std::string &ToSmiles() const

This is the to SMILES string of the matched molecular pair.