Shape Toolkit 3.9.0.1

• Theory
  • Theory
    • Molecular Shape
    • Shape Characteristics and the Use of Gaussians
    • Shape from Hermite Representation
    • Color Features
    • Similarity Measures
    • Implementation Details and Usage
• Examples
  • Calculating Overlap
    • Simple Overlap
    • Adding overlap to molecules
    • Color Overlap
    • Adding color score to molecules
    • User Defined Color
    • Shape and Color Overlap
  • ROCS
    • Best Hit
    • Top Hits
    • Top Hits with Multiple Conformers
  • Overlay Optimization
    • Best Optimization Result
    • All Optimization Results
    • Manipulating all results
  • Working with Shape Query
    • Creating a shape query
    • Overlap with shape query
    • Top hit against shape query
    • Grid-To-Gaussians Fit
  • Shape from Hermite expansion
    • Hermite expansion
    • Hermite Tanimoto comparison of shape
    • Hermite Grid Overlay
  • Flexible Overlay with Shape, Color, and Forcefield
    • Flexible Overlay
    • Flexible Best Overlay
  • Advanced Examples
    • Calculating NxN scores
    • Calculating shape characteristics
    • Calculating excluded volume
• API
  • OEShape Classes
    • OEAnalyticColorFunc
    • OEAnalyticOptions
    • OEAnalyticShapeFunc
    • OEAsIsStarts
    • OEAtAtomStarts
    • OEBestOverlayResults
    • OEBestOverlayScore
    • OECartesianStarts
    • OEColorFFParameter
    • OEColorForceField
    • OEColorFunc
    • OEColorOptions
    • OEColorTanimotoCutoff
    • OEExactColorFunc
    • OEExactShapeFunc
    • OEFitColorTverskyCutoff
    • OEFitTverskyComboCutoff
    • OEFitTverskyCutoff
    • OEFlexiOverlapFunc
    • OEFlexiOverlapOptions
    • OEFlexiOverlapResults
    • OEFlexiOverlay
    • OEFlexiOverlayOptions
    • OEGridColorFunc
    • OEGridShapeFunc
    • OEHermite
    • OEHermiteOptions
    • OEHermiteShapeFunc
    • OEHighestColorTanimoto
    • OEHighestFitColorTversky
    • OEHighestFitTversky
    • OEHighestFitTverskyCombo
    • OEHighestOverlap
    • OEHighestRefColorTversky
    • OEHighestRefTversky
    • OEHighestRefTverskyCombo
    • OEHighestScaledColor
    • OEHighestTanimoto
    • OEHighestTanimotoCombo
    • OEHighestTverskyCombo
    • OEInertialStarts
    • OEIsColorAtomPred
    • OEMultiRefOverlay
    • OEOverlapCutoff
    • OEOverlapFunc
    • OEOverlapFuncBase
    • OEOverlapPrep
    • OEOverlapPrepOptions
    • OEOverlapResults
    • OEOverlay
    • OEOverlayOptions
    • OEOverlayScoreCutoff
    • OEQuatStarts
    • OERefColorTverskyCutoff
    • OERefTverskyComboCutoff
    • OERefTverskyCutoff
    • OERandomStarts
    • OEROCS
    • OEROCSOptions
    • OEROCSResult
    • OEShapeFunc
    • OEShapeGridOptions
    • OEShapeOptions
    • OEStarts
    • OEShapeQuery
    • OEShapeQueryBase
    • OESubrocsStarts
    • OETanimotoComboCutoff
    • OETanimotoCutoff
  • OEShape Constants
    • OEColorFFType
    • OEDerivativeType
    • OEExponentialType
    • OEMomentSymmetry
    • OEOverlapRadii
    • OEScoreType
    • OEShapeType
    • OEColorType
  • OEShape Functions
    • OEAddColorAtom
    • OEAddColorAtoms
    • OEAddCoordsToColorAtom
    • OECalcShapeMultipoles
    • OECalcVolume
    • OEClearCachedSelfColor
    • OEClearCachedSelfShape
    • OECompressColorAtoms
    • OECountColorAtoms
    • OEDeleteCompressedColorAtoms
    • OEGetCachedSelfColor
    • OEGetCachedSelfShape
    • OEGetCenterAndExtents
    • OEGetColorAtoms
    • OEGetColorParents
    • OEGetColorType
    • OEGetMomentsOfInertiaTransform
    • OEHasCachedSelfColor
    • OEHasCachedSelfShape
    • OEHasColorAtoms
    • OEHasCompressedColorAtoms
    • OEHasPerceivedColorAtoms
    • OEIsColorAtom
    • OEIsFastROCSShapeQuery
    • OEMol2Query
    • OEOrientByMomentsOfInertia
    • OEReadShapeQuery
    • OERemoveColorAtoms
    • OEROCSOverlay
    • OESelfColor
    • OESelfShape
    • OESetCachedSelfColor
    • OESetCachedSelfShape
    • OESetColorParents
    • OESetColorType
    • OESetCoordsFromColorParents
    • OEShapeGetArch
    • OEShapeGetLicensee
    • OEShapeGetPlatform
    • OEShapeGetRelease
    • OEShapeGetSite
    • OEShapeGetVersion
    • OEShapeIsLicensed
    • OESortOverlayScores
    • OEUncompressColorAtoms
    • OEWriteShapeQuery
• Preliminary API
  • Preliminary OEShape Classes
    • OEShapeQueryOptions
    • OEHermiteOverlayOptions
    • OEHermiteOverlay
  • Preliminary OEShape Constants
    • OEGridScoreType
• Deprecated API
  • Deprecated OEShape Classes
    • OEBestOverlay
    • OEColorOverlap
    • OEColorResults
    • OEHighestComboScore
    • OEOverlap
    • OEShapeQueryPublic
  • Deprecated OEShape Constants
    • OEBOMinType
    • OEBOOrientation
    • OEOverlapMethod
    • OEOverlapRepresentation
• Release History
  • Shape TK 3.9.0
    • New Features
    • Minor Bug Fixes
  • Shape TK 3.8.0
    • New Features
  • Shape TK 3.7.0
    • New features
    • Minor bug fixes
  • Shape TK 3.6.2
    • New features
  • Shape TK 3.6.1
    • Major bug fixes
  • Shape TK 3.6.0
    • New features
    • Major bug fixes
    • Minor bug fixes
  • Shape TK 3.5.1
    • New features
    • Major bug fixes
    • Minor bug fixes
    • Documentation changes
  • Shape TK 3.5.0
    • New features
    • Minor bug fixes
  • Shape TK 3.4.3
    • New features
    • Minor bug fixes
  • Shape TK 3.4.2
    • Major bug fixes
  • Shape TK 3.4.1
    • New features
    • Major bug fixes
    • Minor bug fixes
  • Shape TK 3.4.0
    • Minor bug fixes
  • Shape TK 2.0.4
    • New features
    • Minor bug fixes
  • Shape TK 2.0.3
    • New features
    • Minor bug fixes
    • Documentation changes
  • Shape TK 2.0.2
    • New features
    • Minor bug fixes
    • Java-specific changes
    • C#-specific changes
    • Documentation changes
  • Shape TK 2.0.1
    • New features
    • Minor bug fixes
    • Documentation changes
  • Shape TK 2.0.0
    • New features
    • Minor Bug Fixes
    • Documentation changes
  • Shape TK 1.11.0
    • New features
    • Documentation changes
  • Shape TK 1.10.4
  • Shape TK 1.10.3
    • Python-specific changes
    • Java-specific changes
  • Shape TK 1.10.2
    • Major bug fixes
    • Minor bug fixes
  • Shape TK 1.10.1
    • New features
    • Documentation fixes
  • Shape TK 1.10.0
    • Minor bug fixes
  • Shape TK 1.9.7
    • New features
    • Major bug fixes
    • Minor bug fixes
    • Documentation changes
  • Shape TK 1.9.6
    • New features
    • Major bug fixes
    • Minor bug fixes
  • Shape TK 1.9.5
    • New features
    • Major bug fixes
  • Shape TK 1.9.4
    • Major bug fixes
    • Minor bug fixes
  • Shape TK 1.9.3
  • Shape TK 1.9.2
    • Minor bug fixes
  • Shape TK 1.9.1
    • Bug fixes
  • Shape TK 1.9.0
    • New features
    • Major bug fixes
    • Minor bug fixes
  • Shape TK 1.8.3
    • New features
    • Minor bug fixes
  • Shape TK 1.8.2
  • Shape TK 1.8.1
    • Bug fixes
  • Shape TK 1.8.0
    • New features
    • Bug fixes
  • Shape TK 1.7.2
    • New features
    • Bug fixes
  • Shape TK 1.7.1
    • New features
    • Bug fixes
  • Shape TK 1.7.0
    • New features
    • Bug fixes
  • Shape TK 1.6.2
    • New features
    • Bug fixes
  • Shape TK 1.6.1
    • New features
    • Bug fixes
  • Shape TK 1.6
    • New features
    • Bug fixes
  • Shape TK 1.5
    • New features