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:

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.