OEMCSMolSimScore

class OEMCSMolSimScore

This class represents OEMCSMolSimScore that holds a similarity value, an index and a fragment core that identifies the molecule in the OEMCSFragDatabase index from which the score is calculated.

See also

• OEMCSFragDatabase::GetScores

• OEMCSFragDatabase::GetSortedScores

Constructors

OEMCSMolSimScore()
OEMCSMolSimScore(const OEMCSMolSimScore &ref)
OEMCSMolSimScore(unsigned int i, double s, const std::string &coresmi)

Initializes an OEMCSMolSimScore from an index i and a score s and a core coresmi, or from another OEMCSMolSimScore instance, or with default (null) values.

operator=

OEMCSMolSimScore &operator=(const OEMCSMolSimScore &ref)

Assignment operator.

GetIdx

unsigned int GetIdx() const

Returns the index of the indexed molecule corresponding to the similarity score.

GetMCSCore

std::string GetMCSCore() const

Returns the SMILES core relating the query and the indexed molecule corresponding to the similarity score.

GetScore

double GetScore() const

Returns the score that relates the query and the indexed molecule.

Set

void Set(unsigned int i, double s, const std::string &coresmi)

Initializes an OEMCSMolSimScore from an index i and a score s and a core coresmi.