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.

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.

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 Possion-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 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 genrated 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 genrated molecule.

GetRingCount¶

unsigned GetRingCount() const

Returns the number of rings in the genrated molecule.

GetRingRatio¶

double GetRingRatio() const

Returns the ratio of ring atoms vs heavy atoms in the genrated molecule.

GetRotorCount¶

unsigned GetRotorCount() const

Returns the number of rotors in the genrated 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 genrated molecule.

GetVeber¶

unsigned GetVeber() const

Returns the Veber bioavailability score of the genrated molecule.

GetXLogP¶

double GetXLogP() const

Returns the calculated LogP of the genrated molecule.

Getfsp3C¶

double Getfsp3C() const

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