OEBroodScore

Attention

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

class OEBroodScore

This class defines objects that contains results corresponding to a bioisosteric fragment overlap.

The OEBroodScore class defines the following public methods:

GetAttachCount
GetAttachScore
GetColorScore
GetComboScore
GetETAttachScore
GetETComboScore
GetETPBScore
GetETShapeScore
GetEnergy
GetFrag
GetFragMol
GetShapeScore
GetStatus
Load
ToRecord
GetShapeScore

Constructors

OEBroodScore()
OEBroodScore(const OEBroodScore &)

Default and copy constructors.

operator=

OEBroodScore &operator=(const OEBroodScore &)

Assignment operator.

GetAttachCount

unsigned GetAttachCount() const

GetAttachScore

double GetAttachScore() const

Returns the attachment score corresponding to fragment overlay.

GetColorScore

double GetColorScore() const

Returns the color score corresponding to fragment overlay.

GetComboScore

double GetComboScore() const

Returns the combo (shape+color) score corresponding to fragment overlay.

GetETAttachScore

double GetETAttachScore() const

Returns the electrostatic attachment score corresponding to fragment overlay. This value would be 0.0 is the ET mode was not used during overlay and/or scoring.

GetETComboScore

double GetETComboScore() const

Returns the electrostatic combo (shape+et) score corresponding to fragment overlay. This value would be 0.0 is the ET mode was not used during overlay and/or scoring.

GetETPBScore

double GetETPBScore() const

Returns the electrostatic Possion-Boltzmann score corresponding to fragment overlay. This value would be 0.0 is the ET mode was not used during overlay and/or scoring.

GetETShapeScore

double GetETShapeScore() const

Returns the electrostatic shape score corresponding to fragment overlay. This value would be 0.0 is the ET mode was not used during overlay and/or scoring.

GetEnergy

double GetEnergy() const

GetFrag

const OEMol& GetFrag()

Returns the generated molecule with fragment replacement.

GetFragMol

bool GetFragMol(OEChem::OEMolBase&) const

Returns a bool and loads the input (with the generated molecule with fragment replacement).

GetShapeScore

double GetShapeScore() const

Returns the shape score corresponding to fragment overlay.

GetStatus

unsigned GetStatus() const

Returns the status of fragment overlay. Method returns OEBroodStatusCode::Success if the overlay was successful, otherwise returns an error code from the OEBroodStatusCode namespace.

Load

bool Load(const OEDataFlow::OERecord &)

Loads contents of OEBroodScore from OERecord.

ToRecord

bool ToRecord(OEDataFlow::OERecord &) const

Saves the contents of OEBroodScore into a OERecord.