OEShape Classes

• OEAnalyticColorFunc
  • Constructors
  • operator=
    • GetAnalyticOptions
• OEAnalyticOptions
  • Constructors
  • operator=
  • GetExpType
  • GetProxyGridCutoff
  • GetUseProxyGrid
  • SetExpType
    • SetProxyGridCutoff
  • SetUseProxyGrid
• OEAnalyticShapeFunc
  • Constructors
  • operator=
    • GetAnalyticOptions
• OEAsIsStarts
  • Constructors
  • operator=
• OEAtAtomStarts
  • Constructors
  • operator=
• OEBestOverlayResults
  • Constructors
  • operator=
  • AddScore
  • Clear
  • GetScores
• OEBestOverlayScore
  • Constructors
  • operator=
  • GetFitConfIdx
  • GetRefConfIdx
  • GetRotMatrix
  • GetTranslation
  • Transform
• OECartesianStarts
  • Constructors
  • operator=
    • ClearStartPoints
    • GetNumStartPoints
    • GetStartPoints
      • SetStartPoints
• OEColorFFParameter
  • Constructors
  • operator=
• OEColorForceField
  • Constructors
  • operator=
  • AddColorer
  • AddInteraction
  • AddType
  • Clear
  • ClearInteractions
  • GetTitle
  • GetType
  • GetTypeName
  • GetTypes
  • Init
  • Ready
  • SetTitle
  • Write
• OEColorFunc
  • GetColorOptions
• OEColorOptions
  • Constructors
  • operator=
  • GetColorForceField
  • GetMultiplier
  • GetScoreType
  • SetColorForceField
  • SetMultiplier
  • SetScoreType
• OEColorTanimotoCutoff
  • Constructors
• OEExactColorFunc
  • Constructors
  • operator=
• OEExactShapeFunc
  • Constructors
  • operator=
• OEFitColorTverskyCutoff
  • Constructors
• OEFitTverskyComboCutoff
  • Constructors
• OEFitTverskyCutoff
  • Constructors
• OEFlexiOverlapFunc
• OEFlexiOverlapOptions
  • Constructor
  • operator=
• OEFlexiOverlapResults
  • Constructor
  • operator=
  • GetInternalEnergy
• OEFlexiOverlay
  • Constructor
  • operator=
• OEFlexiOverlayOptions
  • Constructor
  • operator=
• OEGridColorFunc
  • Constructors
  • operator=
    • GetGridOptions
• OEGridShapeFunc
  • Constructors
  • operator=
    • GetGridOptions
• OEHermite
  • Constructors
  • operator=
• OEHermiteOptions
  • Constructors
  • operator=
  • GetLambdaX
  • GetLambdaY
  • GetLambdaZ
  • GetNPolyMax
  • GetUseOptimalLambdas
  • SetLambdaX
  • SetLambdaY
  • SetLambdaZ
  • SetNPolyMax
  • SetUseOptimalLambdas
• OEHermiteShapeFunc
  • Constructors
  • operator=
  • GetFitHermiteOptions
  • GetRefHermiteOptions
• OEHighestColorTanimoto
  • operator()
  • CreateCopy
• OEHighestFitColorTversky
  • operator()
  • CreateCopy
• OEHighestFitTversky
  • operator()
  • CreateCopy
• OEHighestFitTverskyCombo
  • operator()
  • CreateCopy
• OEHighestOverlap
  • operator()
  • CreateCopy
• OEHighestRefColorTversky
  • operator()
  • CreateCopy
• OEHighestRefTversky
  • operator()
  • CreateCopy
• OEHighestRefTverskyCombo
  • operator()
  • CreateCopy
• OEHighestScaledColor
  • operator()
  • CreateCopy
• OEHighestTanimoto
  • operator()
  • CreateCopy
• OEHighestTanimotoCombo
  • operator()
  • CreateCopy
• OEHighestTverskyCombo
  • Constructors
  • operator()
  • CreateCopy
• OEInertialStarts
  • Constructors
  • operator=
  • GetSymmetryThreshold
    • SetSymmetryThreshold
• OEIsColorAtomPred
  • Constructors
  • operator()
  • CreateCopy
• OEMultiRefOverlay
  • Constructors
  • operator=
  • BestOverlay
  • GetOverlayOptions
  • Overlay
    • SetupRef
• OEOverlapCutoff
  • Constructors
• OEOverlapFunc
  • Constructors
  • operator=
• OEOverlapFuncBase
• OEOverlapPrep
  • Constructors
  • operator=
  • GetAssignBondiRadii
  • GetAssignColor
  • GetColorForceField
  • GetUseHydrogens
  • Prep
  • SetAssignBondiRadii
  • SetAssignColor
  • SetColorForceField
  • SetUseHydrogens
• OEOverlapPrepOptions
  • Constructor
  • operator=
  • GetAssignBondiRadii
  • GetAssignColor
  • GetDuplicateDistance
  • GetRemoveDuplicate
  • GetUseHydrogens
  • GetColorForceField
  • SetAssignBondiRadii
  • SetAssignColor
  • SetDuplicateDistance
  • SetRemoveDuplicate
  • SetUseHydrogens
  • SetColorForceField
• OEOverlapResults
  • Constructors
  • operator=
  • GetColorScore
  • GetColorTanimoto
  • GetColorTversky
  • GetFitColorTversky
  • GetFitSelfColor
  • GetFitSelfOverlap
  • GetFitTversky
  • GetFitTverskyCombo
  • GetOverlap
  • GetRefColorTversky
  • GetRefSelfColor
  • GetRefSelfOverlap
  • GetRefTversky
  • GetRefTverskyCombo
  • GetTanimoto
  • GetTanimotoCombo
  • GetTversky
• OEOverlay
  • Constructors
  • operator=
• OEOverlayOptions
  • Constructors
  • operator=
• OEOverlayScoreCutoff
  • operator()
  • CreateCopy
• OEQuatStarts
  • Constructors
  • operator=
    • ClearStarts
      • SetStarts
• OERefColorTverskyCutoff
  • Constructors
• OERefTverskyComboCutoff
  • Constructors
• OERefTverskyCutoff
  • Constructors
• OERandomStarts
  • Constructors
  • operator=
    • GetMaxRandomTranslation
      • GetNumRandomStarts
      • GetRandomSeed
      • SetMaxRandomTranslation
      • SetNumRandomStarts
      • SetRandomSeed
• OEROCS
  • Constructors
  • operator=
  • AddMolecule
  • ClearMolecules
  • GetROCSOptions
  • SetDatabase
  • Overlay
• OEROCSOptions
  • Constructors
  • operator=
  • AddCutoff
  • ClearCutoffs
  • GetConfsPerHit
  • GetMaxHits
  • GetNumBestHits
  • GetOverlayOptions
  • GetPerformPrep
  • GetRankPredicate
  • GetUseMaxHits
  • HasCutoff
  • MeetsCutoff
  • SetConfsPerHit
  • SetMaxHits
  • SetNumBestHits
  • SetOverlayOptions
  • SetPerformPrep
  • SetRankPredicate
  • SetUseMaxHits
• OEROCSResult
  • Constructors
  • operator=
  • AddScore
  • GetOverlayConf
  • GetOverlayConfs
• OEShapeFunc
  • GetShapeOptions
• OEShapeGridOptions
  • Constructors
  • operator=
  • GetDerivativeType
  • GetGridSpacing
  • SetDerivativeType
    • SetGridSpacing
• OEShapeOptions
  • Constructors
  • operator=
  • GetCarbonRadius
  • GetRadiiApproximation
  • GetScoreType
    • SetCarbonRadius
  • SetRadiiApproximation
  • SetScoreType
• OEStarts
  • CreateCopy
    • GetNumOfStarts
    • GetStarts
    • Setup
    • SetupRef
• OEShapeQuery
  • Constructors
  • operator=
  • AddColorGaussian
  • AddColorGaussians
  • AddShapeGaussian
  • Clear
  • ClearColorGaussians
  • ClearMolecule
  • ClearShapeGaussians
  • ClearShapeGrid
  • DeleteColorGaussian
  • DeleteShapeGaussian
  • SetAtomStrength
  • SetMolecule
  • SetShapeGrid
• OEShapeQueryBase
  • GetAtomStrength
  • GetColorForceField
  • GetColorGaussians
  • GetCompositeMolecule
  • GetMolecule
  • GetShapeGaussians
  • GetShapeGrid
  • GetTitle
  • HasColor
  • HasMolecule
  • HasShape
  • HasShapeGrid
  • IsEmpty
  • SetTitle
• OESubrocsStarts
  • Constructors
  • operator=
• OETanimotoComboCutoff
  • Constructors
• OETanimotoCutoff
  • Constructors