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.
- The OEBroodHit class defines the following public methods:
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.
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.
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.
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.
GetMolTanimotoCombo¶
double GetMolTanimotoCombo() const
Returns the Tanimoto combo (shape+color) score of the molecule against the query 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.
Getfsp3C¶
double Getfsp3C() const
Returns the fraction of sp3 hybridized carbon atoms in the generated molecule.