rdkit.Geometry.rdGeometry

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]
ComputeGridCentroid(...) ComputeGridCentroid( (UniformGrid3D_)arg1, (Point3D)arg2, (float)arg3) -> tuple : Compute the grid point at the center of sphere around a Point3D | source code
FindGridTerminalPoints(...) FindGridTerminalPoints( (UniformGrid3D_)arg1, (float)arg2, (float)arg3) -> tuple : Find a grid's terminal points (defined in the subshape algorithm). | source code
ProtrudeDistance(...) ProtrudeDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float : Compute the protrude distance between two grid objects | source code
TanimotoDistance(...) TanimotoDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float : Compute the tanimoto distance between two grid objects | source code
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 | source code
WriteGridToFile(...) WriteGridToFile( (UniformGrid3D_)arg1, (str)arg2) -> None : Write the grid to a grid file | source code

Function Details | [hide private]

### ComputeGridCentroid(...) | source code
    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)

### FindGridTerminalPoints(...) | source code
    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(...) | source code
    ProtrudeDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float :
        Compute the protrude distance between two grid objects

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

### TanimotoDistance(...) | source code
    TanimotoDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float :
        Compute the tanimoto distance between two grid objects

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

### UniformGrid3D(...) | source code
    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(...) | source code
    WriteGridToFile( (UniformGrid3D_)arg1, (str)arg2) -> None :
        Write the grid to a grid file

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