Shape Toolkit

• Front Matter

OEShape Theory

• Theory
  • Molecular Shape
  • Shape Characteristics and the Use of Gaussians

OEShape Examples

• Calculating simple overlap
  • Overlap Methods
  • Radii approximations
  • Using hydrogens
  • Adding scores to molecules using SD data
• Color Overlap
  • Overlap of color atoms
  • Using built-in color force fields
  • OEColorForceField
    • User-defined interactions
    • Writing color force field files (CFF)
• Best Overlay
  • Starting positions for optimization
  • Ways to deal with OEBestOverlay results
  • Saving aligned structures
  • Using color along with shape
• Calculating NxN scores
• Calculating shape characteristics

API

• OEShape Classes
  • OEBestOverlay
  • OEBestOverlayResults
  • OEBestOverlayScore
  • OEColorForceField
  • OEColorOverlap
  • OEColorResults
  • OEHighestColorTanimoto
  • OEHighestComboScore
  • OEHighestFitColorTversky
  • OEHighestFitTversky
  • OEHighestFitTverskyCombo
  • OEHighestOverlap
  • OEHighestRefColorTversky
  • OEHighestRefTversky
  • OEHighestRefTverskyCombo
  • OEHighestScaledColor
  • OEHighestTanimoto
  • OEHighestTanimotoCombo
  • OEIsColorAtomPred
  • OEOverlap
  • OEOverlapResults
• OEShape Constants
  • OEBOMinType
  • OEBOOrientation
  • OEColorFFType
  • OEOverlapMethod
  • OEOverlapRadii
  • OEOverlapRepresentation
• OEShape Functions
  • OEAddColorAtom
  • OEAddColorAtoms
  • OEAddCoordsToColorAtom
  • OECalcShapeMultipoles
  • OECalcVolume
  • OEClearCachedSelfColor
  • OEClearCachedSelfShape
  • OECompressColorAtoms
  • OECountColorAtoms
  • OEGetCachedSelfColor
  • OEGetCachedSelfShape
  • OEGetColorAtoms
  • OEGetColorParents
  • OEGetColorType
  • OEHasCachedSelfColor
  • OEHasCachedSelfShape
  • OEHasColorAtoms
  • OEIsColorAtom
  • OERemoveColorAtoms
  • OESelfColor
  • OESetCachedSelfColor
  • OESetCachedSelfShape
  • OESetColorParents
  • OESetColorType
  • OESetCoordsFromColorParents
  • OEShapeGetArch
  • OEShapeGetLicensee
  • OEShapeGetPlatform
  • OEShapeGetRelease
  • OEShapeGetSite
  • OEShapeGetVersion
  • OEShapeIsLicensed
  • OESortOverlayScores
  • OEUncompressColorAtoms

• Bibliography

Release Notes

• ShapeTK 1.8.1
• ShapeTK 1.8.0
• ShapeTK 1.7.2
• ShapeTK 1.7.1
• ShapeTK 1.7.0
• ShapeTK 1.6.2
• ShapeTK 1.6.1
• ShapeTK 1.6
• ShapeTK 1.5

Indices and tables

• Index
• Search Page