rdkit.Chem.Subshape package

Submodules

• rdkit.Chem.Subshape.BuilderUtils module
  • AppendSkeletonPoints()
  • AssignMolFeatsToPoints()
  • CalculateDirectionsAtPoint()
  • ClusterTerminalPts()
  • ComputeGridIndices()
  • ComputeShapeGridCentroid()
  • ExpandTerminalPts()
  • FindFarthestGridPoint()
  • FindGridPointBetweenPoints()
  • FindTerminalPtsFromConformer()
  • FindTerminalPtsFromShape()
  • GetMoreTerminalPoints()
• rdkit.Chem.Subshape.SubshapeAligner module
  • ClusterAlignments()
  • GetShapeShapeDistance()
  • SubshapeAligner
    • SubshapeAligner.GetSubshapeAlignments()
    • SubshapeAligner.GetTriangleMatches()
    • SubshapeAligner.PruneMatchesUsingDirection()
    • SubshapeAligner.PruneMatchesUsingFeatures()
    • SubshapeAligner.PruneMatchesUsingShape()
    • SubshapeAligner.coarseGridToleranceMult
    • SubshapeAligner.dirThresh
    • SubshapeAligner.distMetric
    • SubshapeAligner.edgeTol
    • SubshapeAligner.medGridToleranceMult
    • SubshapeAligner.numFeatThresh
    • SubshapeAligner.shapeDistTol
    • SubshapeAligner.triangleRMSTol
  • SubshapeAlignment
    • SubshapeAlignment.alignedConfId
    • SubshapeAlignment.dirMatch
    • SubshapeAlignment.queryTri
    • SubshapeAlignment.shapeDist
    • SubshapeAlignment.targetTri
    • SubshapeAlignment.transform
    • SubshapeAlignment.triangleSSD
  • SubshapeDistanceMetric
    • SubshapeDistanceMetric.PROTRUDE
    • SubshapeDistanceMetric.TANIMOTO
  • TransformMol()
• rdkit.Chem.Subshape.SubshapeBuilder module
  • SubshapeBuilder
    • SubshapeBuilder.CombineSubshapes()
    • SubshapeBuilder.GenerateSubshapeShape()
    • SubshapeBuilder.GenerateSubshapeSkeleton()
    • SubshapeBuilder.SampleSubshape()
    • SubshapeBuilder.featFactory
    • SubshapeBuilder.fraction
    • SubshapeBuilder.gridDims
    • SubshapeBuilder.gridSpacing
    • SubshapeBuilder.nbrCount
    • SubshapeBuilder.stepSize
    • SubshapeBuilder.terminalPtRadScale
    • SubshapeBuilder.winRad
  • SubshapeCombineOperations
    • SubshapeCombineOperations.INTERSECT
    • SubshapeCombineOperations.SUM
    • SubshapeCombineOperations.UNION
• rdkit.Chem.Subshape.SubshapeObjects module
  • DisplaySubshape()
  • DisplaySubshapeSkeleton()
  • ShapeWithSkeleton
    • ShapeWithSkeleton.grid
    • ShapeWithSkeleton.skelPts
  • SkeletonPoint
    • SkeletonPoint.featmapFeatures
    • SkeletonPoint.fracVol
    • SkeletonPoint.location
    • SkeletonPoint.molFeatures
    • SkeletonPoint.shapeDirs
    • SkeletonPoint.shapeMoments
  • SubshapeShape
    • SubshapeShape.featMap
    • SubshapeShape.keyFeat
    • SubshapeShape.shapes

Module contents