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(refScore: float = 0.0, fitScore: float = 0.0,
             ovScore: float = 0.0, type: int) -> OESimilarity
OESimilarity(arg2: OESimilarity) -> 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

Add(arg2: OESimilarity) -> bool

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

GetFitScore

GetFitScore() -> float

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

GetOverlap

GetOverlap() -> float

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

GetRefScore

GetRefScore() -> float

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

GetScaledScore

GetScaledScore() -> float

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

GetTanimoto

GetTanimoto() -> float

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

Load

Load(arg2: OERecord) -> bool

This method loads the similarity scores from an OERecord.

ToRecord

ToRecord(arg2: OERecord) -> bool

This method stores the similarity scores onto an OERecord.