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
OEBroodHit(arg2: OEBroodHit) -> OEBroodHit

Default and copy constructors.

operator=

Assignment operator.

GetAbbottBioScore

GetAbbottBioScore() -> float

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

GetAromaticRingCount

GetAromaticRingCount() -> int

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

GetAttachScore

GetAttachScore() -> float

This method returns the attachment score corresponding to fragment matching.

GetBeliefScore

GetBeliefScore() -> float

This method returns the belief score of the generated molecule.

GetBuildRes

GetBuildRes() -> OEBroodBuildResult

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

GetBuildStatus

GetBuildStatus() -> int

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

GetColorScore() -> float

This method returns the color score corresponding to fragment matching.

GetComboScore

GetComboScore() -> float

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

GetComplexity

GetComplexity() -> float

This method returns the complexity of the generated molecule.

GetDeltaLocalStrain

GetDeltaLocalStrain() -> float

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

GetEgan

GetEgan() -> int

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

GetFragSmiles

GetFragSmiles() -> str

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

GetFrequency

GetFrequency() -> int

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

GetHeavyCount

GetHeavyCount() -> int

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

GetIdeaGroup

GetIdeaGroup() -> int

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

GetIdeaRank

GetIdeaRank() -> int

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

GetLipinskiAcc

GetLipinskiAcc() -> int

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

GetLipinskiDon

GetLipinskiDon() -> int

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

GetLipinskiFail

GetLipinskiFail() -> int

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

GetLocalStrain

GetLocalStrain() -> float

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

GetMol

GetMol() -> OEGraphMol

This method returns the generated hit molecule.

GetMolTanimotoCombo

GetMolTanimotoCombo() -> float

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

GetMolWt

GetMolWt() -> float

This method returns the molecular weight of the generated molecule.

GetRingCount

GetRingCount() -> int

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

GetRingRatio

GetRingRatio() -> float

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

GetRotorCount

GetRotorCount() -> int

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

GetScores

GetScores() -> OEBroodScore

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

GetShapeScore

GetShapeScore() -> float

This method returns the shape score corresponding to fragment matching.

GetSourceMolLabel

GetSourceMolLabel() -> str

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

GetSourceMolSmiles

GetSourceMolSmiles() -> str

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

GetTPSA

GetTPSA() -> float

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

GetVeber

GetVeber() -> int

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

GetXLogP

GetXLogP() -> float

This method returns the calculated LogP of the generated molecule.

Getfsp3C

Getfsp3C() -> float

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

Load

Load(arg2: OERecord) -> bool

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

ToRecord

ToRecord(arg2: OERecord) -> bool

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