Package rdkit :: Package Geometry :: Module rdGeometry
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Module rdGeometry

Module containing geometry objects like points, grids etc

Classes [hide private]
  Point2D
A class to represent a two-dimensional point
  Point3D
A class to represent a three-dimensional point The x, y, and z coordinates can be read and written using either attributes (i.e.
  PointND
A class to represent an N-dimensional point
  UniformGrid3D_
Class to represent a uniform three-dimensional cubic grid.
Functions [hide private]
 
ComputeDihedralAngle(...)
ComputeDihedralAngle( (Point3D)arg1, (Point3D)arg2, (Point3D)arg3, (Point3D)arg4) -> float : calculates the dihedral angle determined by four Point3D objects
 
ComputeGridCentroid(...)
ComputeGridCentroid( (UniformGrid3D_)arg1, (Point3D)arg2, (float)arg3) -> tuple : Compute the grid point at the center of sphere around a Point3D
 
ComputeSignedDihedralAngle(...)
ComputeSignedDihedralAngle( (Point3D)arg1, (Point3D)arg2, (Point3D)arg3, (Point3D)arg4) -> float : calculates the signed dihedral angle determined by four Point3D objects
 
FindGridTerminalPoints(...)
FindGridTerminalPoints( (UniformGrid3D_)arg1, (float)arg2, (float)arg3) -> tuple : Find a grid's terminal points (defined in the subshape algorithm).
 
ProtrudeDistance(...)
ProtrudeDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float : Compute the protrude distance between two grid objects
 
TanimotoDistance(...)
TanimotoDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float : Compute the tanimoto distance between two grid objects
 
UniformGrid3D(...)
UniformGrid3D( (float)dimX, (float)dimY, (float)dimZ [, (float)spacing=0.5 [, (DiscreteValueType)valType=rdkit.DataStructs.cDataStructs.DiscreteValueType.TWOBITVALUE [, (Point3D)offSet=None]]]) -> UniformGrid3D_ : Faking the constructor
 
WriteGridToFile(...)
WriteGridToFile( (UniformGrid3D_)arg1, (str)arg2) -> None : Write the grid to a grid file
Variables [hide private]
  __package__ = None
hash(x)
Function Details [hide private]

ComputeDihedralAngle(...)

 

ComputeDihedralAngle( (Point3D)arg1, (Point3D)arg2, (Point3D)arg3, (Point3D)arg4) -> float :
    calculates the dihedral angle determined by four Point3D objects

    C++ signature :
        double ComputeDihedralAngle(RDGeom::Point3D,RDGeom::Point3D,RDGeom::Point3D,RDGeom::Point3D)

ComputeGridCentroid(...)

 

ComputeGridCentroid( (UniformGrid3D_)arg1, (Point3D)arg2, (float)arg3) -> tuple :
    Compute the grid point at the center of sphere around a Point3D

    C++ signature :
        boost::python::tuple ComputeGridCentroid(RDGeom::UniformGrid3D,RDGeom::Point3D,double)

ComputeSignedDihedralAngle(...)

 

ComputeSignedDihedralAngle( (Point3D)arg1, (Point3D)arg2, (Point3D)arg3, (Point3D)arg4) -> float :
    calculates the signed dihedral angle determined by four Point3D objects

    C++ signature :
        double ComputeSignedDihedralAngle(RDGeom::Point3D,RDGeom::Point3D,RDGeom::Point3D,RDGeom::Point3D)

FindGridTerminalPoints(...)

 

FindGridTerminalPoints( (UniformGrid3D_)arg1, (float)arg2, (float)arg3) -> tuple :
    Find a grid's terminal points (defined in the subshape algorithm).

    C++ signature :
        boost::python::tuple FindGridTerminalPoints(RDGeom::UniformGrid3D,double,double)

ProtrudeDistance(...)

 

ProtrudeDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float :
    Compute the protrude distance between two grid objects

    C++ signature :
        double ProtrudeDistance(RDGeom::UniformGrid3D,RDGeom::UniformGrid3D)

TanimotoDistance(...)

 

TanimotoDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float :
    Compute the tanimoto distance between two grid objects

    C++ signature :
        double TanimotoDistance(RDGeom::UniformGrid3D,RDGeom::UniformGrid3D)

UniformGrid3D(...)

 

UniformGrid3D( (float)dimX, (float)dimY, (float)dimZ [, (float)spacing=0.5 [, (DiscreteValueType)valType=rdkit.DataStructs.cDataStructs.DiscreteValueType.TWOBITVALUE [, (Point3D)offSet=None]]]) -> UniformGrid3D_ :
    Faking the constructor

    C++ signature :
        RDGeom::UniformGrid3D* UniformGrid3D(double,double,double [,double=0.5 [,RDKit::DiscreteValueVect::DiscreteValueType=rdkit.DataStructs.cDataStructs.DiscreteValueType.TWOBITVALUE [,RDGeom::Point3D const*=None]]])

WriteGridToFile(...)

 

WriteGridToFile( (UniformGrid3D_)arg1, (str)arg2) -> None :
    Write the grid to a grid file

    C++ signature :
        void WriteGridToFile(RDGeom::UniformGrid3D,std::string)