OESimilarity

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OESimilarity

This class is a container for overlap-derived similarity components and derivative metrics. OEBroodScore consists of multiple instances of OESimilarity of various types.

The OESimilarity class defines the following public methods:

Add
GetFitScore
GetOverlap
GetRefScore
GetScaledScore
GetTanimoto
Load
ToRecord

Constructors

OESimilarity(const double refScore = 0.0,
             const double fitScore = 0.0,
             const double ovScore = 0.0,
             const unsigned type = OEBroodScoreType::ROCS)
OESimilarity(const OESimilarity&)

Default and copy constructors.

The type argument selects the scoring mode used when deriving the Tanimoto and scaled metrics. It accepts one of the following values from the OEBroodScoreType namespace:

OEBroodScoreType.ROCS - shape and color based scoring.

OEBroodScoreType.ET - shape and electrostatics based scoring.

The default value is OEBroodScoreType.ROCS.

operator=

Assignment operator.

Add

bool Add(const OESimilarity&)

This method adds the scores from another OESimilarity object to this object and recalculates the combined Tanimoto score.

GetFitScore

double GetFitScore() const

This method returns the fit score component of the similarity calculation.

GetOverlap

double GetOverlap() const

This method returns the overlap score component of the similarity calculation.

GetRefScore

double GetRefScore() const

This method returns the reference score component of the similarity calculation.

GetScaledScore

double GetScaledScore() const

This method returns the scaled score, calculated as the ratio of overlap to reference score.

GetTanimoto

double GetTanimoto() const

This method returns the calculated Tanimoto coefficient based on the similarity scores.

Load

bool Load(const OEDataFlow::OERecord&)

This method loads the similarity scores from an OERecord.

ToRecord

bool ToRecord(OEDataFlow::OERecord&) const

This method stores the similarity scores onto an OERecord.