OEBroodHit

Attention

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

class OEBroodHit

This class defines objects that contain results corresponding to a generated Brood hit from bioisosteric replacement.

Constructors

OEBroodHit()
OEBroodHit(const OEBroodHit &)

Default and copy constructors.

operator=

OEBroodHit &operator=(const OEBroodHit &)

Assignment operator.

GetAbbottBioScore

double GetAbbottBioScore() const

This method returns the Abbott bioavailability score of the generated molecule.

GetAromaticRingCount

unsigned GetAromaticRingCount() const

This method returns the number of aromatic rings in the generated molecule.

GetAttachScore

double GetAttachScore() const

This method returns the attachment score corresponding to fragment matching.

GetBeliefScore

double GetBeliefScore() const

This method returns the belief score of the generated molecule.

GetBuildRes

const OEBroodBuildResult& GetBuildRes() const

This method returns a const reference to the OEBroodBuildResult object containing detailed build status and scoring information.

GetBuildStatus

unsigned GetBuildStatus() const

This method returns the status of the built hit. The method returns OEBroodStatusCode::Success if the build was successful, otherwise it returns an error code from the OEBroodStatusCode namespace.

GetColorScore

double GetColorScore() const

This method returns the color score corresponding to fragment matching.

GetComboScore

double GetComboScore() const

This method returns the combo (shape+color) score corresponding to fragment matching.

GetComplexity

double GetComplexity() const

This method returns the complexity of the generated molecule.

GetDeltaLocalStrain

double GetDeltaLocalStrain() const

This method returns the calculated delta local strain (HitStrain - QueryStrain) of the generated molecule.

GetEgan

unsigned GetEgan() const

This method returns the Egan bioavailability score of the generated molecule.

GetFragSmiles

std::string GetFragSmiles() const

This method returns the SMILES string corresponding to the replacement fragment.

GetFrequency

unsigned GetFrequency() const

This method returns the frequency of the replacement fragment in the database.

GetHeavyCount

unsigned GetHeavyCount() const

This method returns the number of heavy atoms in the generated molecule.

GetIdeaGroup

unsigned GetIdeaGroup() const

This method returns the index of the idea group the generated molecule belongs to.

GetIdeaRank

unsigned GetIdeaRank() const

This method returns the rank of the generated molecule within the idea group it belongs to.

GetLipinskiAcc

unsigned GetLipinskiAcc() const

This method returns the number of Lipinski donors in the generated molecule.

GetLipinskiDon

unsigned GetLipinskiDon() const

This method returns the number of Lipinski acceptors in the generated molecule.

GetLipinskiFail

unsigned GetLipinskiFail() const

This method returns the number of Lipinski rule-of-five failures in the generated molecule.

GetLocalStrain

double GetLocalStrain() const

This method returns the calculated local strain in the generated molecule.

GetMol

const OEChem::OEGraphMol& GetMol() const

This method returns the generated hit molecule.

GetMolTanimotoCombo

double GetMolTanimotoCombo() const

This method returns the Tanimoto combo (shape+color) score of the molecule against the query molecule.

GetMolWt

double GetMolWt() const

This method returns the molecular weight of the generated molecule.

GetRingCount

unsigned GetRingCount() const

This method returns the number of rings in the generated molecule.

GetRingRatio

double GetRingRatio() const

This method returns the ratio of ring atoms to heavy atoms in the generated molecule.

GetRotorCount

unsigned GetRotorCount() const

This method returns the number of rotors in the generated molecule.

GetScores

const OEBroodScore& GetScores() const

This method returns a const reference to the OEBroodScore object containing detailed scoring information for the hit.

GetShapeScore

double GetShapeScore() const

This method returns the shape score corresponding to fragment matching.

GetSourceMolLabel

std::string GetSourceMolLabel() const

This method returns the labels of the source molecules associated with the replacement fragment.

GetSourceMolSmiles

std::string GetSourceMolSmiles() const

This method returns the SMILES of the source molecules associated with the replacement fragment.

GetTPSA

double GetTPSA() const

This method returns the calculated topological polar surface area of the generated molecule.

GetVeber

unsigned GetVeber() const

This method returns the Veber bioavailability score of the generated molecule.

GetXLogP

double GetXLogP() const

This method returns the calculated LogP of the generated molecule.

Getfsp3C

double Getfsp3C() const

This method returns the fraction of sp³ hybridized carbon atoms in the generated molecule.

Load

bool Load(const OEDataFlow::OERecord&)

This method loads OEBroodHit from the specified OERecord. It returns true if successful.

ToRecord

bool ToRecord(OEDataFlow::OERecord&) const

This method saves OEBroodHit into the specified OERecord. It returns true if successful.