rdkit.Geometry package

Submodules

• rdkit.Geometry.rdGeometry module
  • ComputeDihedralAngle()
  • ComputeGridCentroid()
  • ComputeSignedDihedralAngle()
  • FindGridTerminalPoints()
  • Point2D
    • Point2D.AngleTo()
    • Point2D.DirectionVector()
    • Point2D.DotProduct()
    • Point2D.Length()
    • Point2D.LengthSq()
    • Point2D.Normalize()
    • Point2D.SignedAngleTo()
    • Point2D.x
    • Point2D.y
  • Point3D
    • Point3D.AngleTo()
    • Point3D.CrossProduct()
    • Point3D.DirectionVector()
    • Point3D.Distance()
    • Point3D.DotProduct()
    • Point3D.Length()
    • Point3D.LengthSq()
    • Point3D.Normalize()
    • Point3D.SignedAngleTo()
    • Point3D.x
    • Point3D.y
    • Point3D.z
  • PointND
    • PointND.AngleTo()
    • PointND.DirectionVector()
    • PointND.Distance()
    • PointND.DotProduct()
    • PointND.Length()
    • PointND.LengthSq()
    • PointND.Normalize()
  • ProtrudeDistance()
  • TanimotoDistance()
  • TverskyIndex()
  • UniformGrid3D()
  • UniformGrid3D_
    • UniformGrid3D_.CompareParams()
    • UniformGrid3D_.GetGridIndex()
    • UniformGrid3D_.GetGridIndices()
    • UniformGrid3D_.GetGridPointIndex()
    • UniformGrid3D_.GetGridPointLoc()
    • UniformGrid3D_.GetNumX()
    • UniformGrid3D_.GetNumY()
    • UniformGrid3D_.GetNumZ()
    • UniformGrid3D_.GetOccupancyVect()
    • UniformGrid3D_.GetOffset()
    • UniformGrid3D_.GetSize()
    • UniformGrid3D_.GetSpacing()
    • UniformGrid3D_.GetVal()
    • UniformGrid3D_.GetValPoint()
    • UniformGrid3D_.SetSphereOccupancy()
    • UniformGrid3D_.SetVal()
    • UniformGrid3D_.SetValPoint()
  • UniformRealValueGrid3D
    • UniformRealValueGrid3D.CompareGrids()
    • UniformRealValueGrid3D.CompareParams()
    • UniformRealValueGrid3D.CompareVectors()
    • UniformRealValueGrid3D.GetGridIndex()
    • UniformRealValueGrid3D.GetGridIndices()
    • UniformRealValueGrid3D.GetGridPointIndex()
    • UniformRealValueGrid3D.GetGridPointLoc()
    • UniformRealValueGrid3D.GetNumX()
    • UniformRealValueGrid3D.GetNumY()
    • UniformRealValueGrid3D.GetNumZ()
    • UniformRealValueGrid3D.GetOccupancyVect()
    • UniformRealValueGrid3D.GetOffset()
    • UniformRealValueGrid3D.GetSize()
    • UniformRealValueGrid3D.GetSpacing()
    • UniformRealValueGrid3D.GetVal()
    • UniformRealValueGrid3D.GetValPoint()
    • UniformRealValueGrid3D.SetVal()
    • UniformRealValueGrid3D.SetValPoint()
  • WriteGridToFile()

Module contents

A module for Geometry stuff