Preliminary OEBioisostere Classes

• OEBroodBuildOptions
  • Constructors
  • operator=
  • GetBuildType
  • GetNeutralPH
  • GetTautomers
  • GetCheckBond
  • GetMaxLocalStrain
  • SetBuildType
  • SetNeutralPH
  • SetTautomers
  • SetCheckBond
  • SetMaxLocalStrain
  • GetDeltaLocalStrain
  • SetDeltaLocalStrain
• OEBroodBuildResult
  • Constructors
  • GetBuildStatus
  • GetDeltaLocalStrain
  • GetLocalStrain
  • GetMolTanimotoCombo
• OEBroodCluster
  • Constructors
  • Count
  • GetHead
  • GetInterest
  • GetMembers
  • GetRank
  • operator
• OEBroodClusterBuilder
  • Constructors
  • Add
  • GetClusters
  • Rank
• OEBroodComboBuilder
  • Constructors
  • Build
• OEBroodDBFilter
  • Constructors
  • operator=
  • Setup
• OEBroodDBPacket
  • Constructors
  • operator=
  • GetIdx
  • GetFragCount
  • GetFrags
  • IsValid
  • Load
  • ToRecord
• OEBroodFragPrep
  • Constructors
  • Prep
• OEBroodGeneralOptions
  • Constructors
  • operator=
  • GetAttachScale
  • GetBumpRadius
  • GetScoreType
  • SetAttachScale
  • SetBumpRadius
  • SetScoreType
  • GetIgnoreProtein
  • GetIgnoreSelectionProtein
  • GetRangeSize
  • GetRangeOffset
  • GetRingOnly
  • SetIgnoreProtein
  • SetIgnoreSelectionProtein
  • SetRangeSize
  • SetRangeOffset
  • SetRingOnly
• OEBroodHit
  • Constructors
  • operator=
  • GetAbbottBioScore
  • GetAromaticRingCount
  • GetAttachScore
  • GetBeliefScore
  • GetBuildRes
  • GetBuildStatus
  • GetColorScore
  • GetComboScore
  • GetComplexity
  • GetDeltaLocalStrain
  • GetEgan
  • GetFragSmiles
  • GetFrequency
  • GetHeavyCount
  • GetIdeaGroup
  • GetIdeaRank
  • GetLipinskiAcc
  • GetLipinskiDon
  • GetLipinskiFail
  • GetLocalStrain
  • GetMol
  • GetMolTanimotoCombo
  • GetMolWt
  • GetRingCount
  • GetRingRatio
  • GetRotorCount
  • GetScores
  • GetShapeScore
  • GetSourceMolLabel
  • GetSourceMolSmiles
  • GetTPSA
  • GetVeber
  • GetXLogP
  • Getfsp3C
  • Load
  • ToRecord
• OEBroodHitlist
  • Constructors
  • AddHits
  • Build
  • GetHits
• OEBroodHitlistOptions
  • Constructors
  • operator=
  • GetGenerateIdea
  • GetMaxHits
  • SetGenerateIdea
  • SetMaxHits
• OEBroodMolBuilder
  • Constructors
  • Build
• OEBroodOverlay
  • Constructors
  • Overlay
  • SetupRef
  • Transform
• OEBroodOverlayBase
  • Overlay
• OEBroodQuery
  • Constructors
  • operator=
  • GetAttachCount
  • GetHeavyCount
  • GetQueryID
  • SetQueryID
  • HasProtein
  • HasProteinSelect
  • Init
• OEBroodScore
  • Constructors
  • operator=
  • Add
  • GetAttachCount
  • GetAttachScore
  • GetColorScore
  • GetComboScore
  • GetEnergy
  • GetFrag
  • GetFragMol
  • GetQueryIDs
  • GetScoreType
  • GetShapeScore
  • GetStatus
  • Load
  • ToRecord
• OEScoreHitlist
  • Constructors
  • AddScores
  • Build
  • GetHits
  • GetMatchCount
• OEBroodScoreOptions
  • Constructors
  • operator=
  • GetUseBondOrder
  • GetUseProperty
  • GetCheckGeometry
  • GetAttachCutoff
  • GetShapeCutoff
  • GetChargeType
  • GetPropertyOptions
  • SetUseBondOrder
  • SetUseProperty
  • SetCheckGeometry
  • SetAttachCutoff
  • SetShapeCutoff
  • SetPropertyOptions
  • SetChargeType
• OECPDDatabase
  • Constructor
  • GetNumMolecules
  • GetSimilarMolecules
  • HasNewFingerPrints
  • IsPrepared
  • Prep
  • Write
• OEDBBuffer
  • Constructors
  • Add
  • Finalize
  • GetPackets
• OEDBBuilder
  • Constructors
  • Add
  • AddCSV
  • Expand
  • Filter
  • Generate
  • GetFrag
  • GetFragSmiles
  • GetFragSmilesCSV
  • GetFrags
  • NumFrags
  • Screen
• OEDBReader
  • Constructors
  • GetFragCount
  • GetIndices
  • GetNextPacket
  • Init
• OEDBScreenOptions
  • Constructors
  • operator=
  • GetMinFreqHeavy
  • GetMinFrequency
  • SetMinFreqHeavy
  • SetMinFrequency
• OEDBWriter
  • Constructors
  • Finish
  • Init
  • Write
• OEExtrinsicPropOptions
  • Constructors
  • operator=
  • GetComplexity
  • GetFrequency
  • GetLipinski
  • GetLipinskiAcc
  • GetLipinskiDon
  • GetLogP
  • GetMartin
  • SetComplexity
  • SetFrequency
  • SetLipinski
  • SetLipinskiAcc
  • SetLipinskiDon
  • SetLogP
  • SetMartin
• OEFragConfReader
  • Constructors
  • Init
  • NumMols
  • ReadConformers
• OEFragmentOptions
  • Constructors
  • operator=
  • GetMaxChiral
  • GetMaxDegree
  • GetMaxHeavy
  • GetMaxMolWt
  • GetMinDegree
  • GetMinHeavy
  • GetSingleSourceMol
  • GetSmarts
  • SetMaxChiral
  • SetMaxDegree
  • SetMaxHeavy
  • SetMaxMolWt
  • SetMinDegree
  • SetMinHeavy
  • SetSingleSourceMol
  • SetSmarts
  • SetSmartsFile
• OEFragOverlay
  • Constructors
  • GetRefFrag
  • SetupRef
  • Transform
• OEHitlistBase
  • Build
  • GetAddCount
  • GetDuplicateCount
  • GetHitCount
• OEHitlistBuilder
  • Constructors
  • AddScores
  • Build
  • GetAddCount
  • GetBumpCount
  • GetDeleteCount
  • GetDuplicateCount
  • GetFailedCount
  • GetHitCount
  • GetHits
  • GetInitHitCount
  • GetMatchCount
  • GetSelectCount
  • GetSecDuplicateCount
  • GetStrainCount
  • GetUnstableCount
• OEHitlistBuilderOptions
  • Constructors
  • GetBuildOptions
  • GetGeneralOptions
  • GetHitlistOptions
  • SetBuildOptions
  • SetGeneralOptions
  • SetHitlistOptions
• OEIntrinsicPropOptions
  • Constructors
  • operator=
  • GetAromaticJCT
  • GetHeavyAtomCount
  • GetMolWt
  • GetRotorCount
  • GetSp3CFrac
  • GetTPSA
  • SetAromaticJCT
  • SetHeavyAtomCount
  • SetMolWt
  • SetRotorCount
  • SetSp3CFrac
  • SetTPSA
• OEMolCTBuilder
  • Constructors
  • Build
• OEMolPropertyOptions
  • Constructors
  • operator=
  • GetEganEgg
  • GetExtrinsicMaxOptions
  • GetExtrinsicMinOptions
  • GetIntrinsicMaxOptions
  • GetIntrinsicMinOptions
  • GetVeber
  • SetEganEgg
  • SetExtrinsicMaxOptions
  • SetExtrinsicMinOptions
  • SetIntrinsicMaxOptions
  • SetIntrinsicMinOptions
  • SetVeber
• OESimilarity
  • Constructors
  • operator=
  • Add
  • GetFitScore
  • GetOverlap
  • GetRefScore
  • GetScaledScore
  • GetTanimoto
  • Load
  • ToRecord