OEBroodBuildResult

Attention

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

class OEBroodBuildResult

This class stores the outcome of building a candidate molecule from a scored replacement, build status, Tanimoto combo, local strain, and delta local strain etc, used for downstream filtering and analysis. This works as a container of output from OEBroodMolBuilder.

The OEBroodBuildResult class defines the following public methods:

GetBuildStatus
GetDeltaLocalStrain
GetLocalStrain
GetMolTanimotoCombo

Constructors

OEBroodBuildResult()
OEBroodBuildResult(const OEBroodBuildResult&)
OEBroodBuildResult& operator=(const OEBroodBuildResult&)

Default constructors.

GetBuildStatus

unsigned GetBuildStatus() const

This method returns the status code indicating the result of the build operation. See the OEBroodStatusCode for possible values.

GetDeltaLocalStrain

double GetDeltaLocalStrain() const

This method returns the change in local strain energy relative to the query fragment.

GetLocalStrain

double GetLocalStrain() const

This method returns the local strain value computed for the built molecule.

GetMolTanimotoCombo

double GetMolTanimotoCombo() const

This method returns the combined Tanimoto score (shape and color) for the built molecule.