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 contains 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

Returns the Abbott bioavailability socre of the generated molecule.

GetAromaticRingCount

unsigned GetAromaticRingCount() const

Returns the number of aromatic rings in the generated molecule.

GetAttachScore

double GetAttachScore() const

Returns the attachment score corresponding to fragment matching.

GetBeliefScore

double GetBeliefScore() const

Returns the belief score of the generated molecule.

GetBuildStatus

unsigned GetBuildStatus() const

Returns the status of built hit. Method returns OEBroodStatusCode_Success if the build was successful, otherwise returns an error code from the OEBroodStatusCode namespace.

GetColorScore

double GetColorScore() const

Returns the color score corresponding to fragment matching.

GetComboScore

double GetComboScore() const

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

GetComplexity

double GetComplexity() const

Returns the complexity of the generated molecule.

GetDeltaLocalStrain

double GetDeltaLocalStrain() const

Returns the calculated delta local strain (HitStrain - QueryStrain) of the generated molecule.

GetETAttachScore

double GetETAttachScore() const

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

GetEgan

unsigned GetEgan() const

Returns the Egan bioavailability score of the generated molecule.

GetFragSmiles

std::string GetFragSmiles() const

Returns the SMILES string corresponding to the replacement fragment.

GetFrequency

unsigned GetFrequency() const

Returns the frequency of the replacement fragment in the database.

GetHeavyCount

unsigned GetHeavyCount() const

Returns the number of heavy atoms in the generated molecule.

GetIdeaGroup

unsigned GetIdeaGroup() const

Returns the index of the idea group the generated molecule belongs to.

GetIdeaRank

unsigned GetIdeaRank() const

Returns the rank of the generated molecule within the idea group it belongs to.

GetLipinskiAcc

unsigned GetLipinskiAcc() const

Returns the number of Lipinski donors in the generated molecule.

GetLipinskiDon

unsigned GetLipinskiDon() const

Returns the number of Lipinski acceptors in the generated molecule.

GetLipinskiFail

unsigned GetLipinskiFail() const

Returns the number of Lipinski rule-of-five failures in the generated molecule.

GetLocalStrain

double GetLocalStrain() const

Returns the calculated local strain in the generated molecule.

GetMol

const OEChem::OEGraphMol &GetMol() const

Returns the generated hit molecule.

GetMolTanimotoCombo

double GetMolTanimotoCombo() const

Returns the Tanimoto combo (shape+color) score of the molecule against the query molecule.

GetMolWt

double GetMolWt() const

Returns the molecular weight of the generated molecule.

GetRingCount

unsigned GetRingCount() const

Returns the number of rings in the generated molecule.

GetRingRatio

double GetRingRatio() const

Returns the ratio of ring atoms to heavy atoms in the generated molecule.

GetRotorCount

unsigned GetRotorCount() const

Returns the number of rotors in the generated molecule.

GetShapeScore

double GetShapeScore() const

Returns the shape score corresponding to fragment matching.

GetSourceMolLabel

std::string GetSourceMolLabel() const

Returns the labels of the source molecules associated with the replacement fragment.

GetSourceMolSmiles

std::string GetSourceMolSmiles() const

Returns the SMILES of the source molecules associated with the replacement fragment.

GetTPSA

double GetTPSA() const

Returns the calculated topological polar surface area of the generated molecule.

GetVeber

unsigned GetVeber() const

Returns the Veber bioavailability score of the generated molecule.

GetXLogP

double GetXLogP() const

Returns the calculated LogP of the generated molecule.

Getfsp3C

double Getfsp3C() const

Returns the fraction of sp³ hybridized carbon atoms in the generated molecule.