Package Geometry :: Module rdGeometry

Module rdGeometry

Module containing geomtery 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(...)
Compute the grid point at the center of sphere around a Point3D...

source code

FindGridTerminalPoints(...)
Find a grid's terminal points (defined in the subshape algorithm).

source code

ProtrudeDistance(...)
Compute the protrude distance between two grid objects...

source code

TanimotoDistance(...)
Compute the tanimoto distance between two grid objects...

source code

UniformGrid3D(...)
Faking the constructor...

source code

WriteGridToFile(...)
Write the grid to a grid file...

source code

Function Details

[hide private]

ComputeGridCentroid(...)

source code

Compute the grid point at the center of sphere around a Point3D
C++ signature:
    ComputeGridCentroid(RDGeom::UniformGrid3D, RDGeom::Point3D, double) -> boost::python::tuple

FindGridTerminalPoints(...)

source code

Find a grid's terminal points (defined in the subshape algorithm).
C++ signature:
    FindGridTerminalPoints(RDGeom::UniformGrid3D, double, double) -> boost::python::tuple

ProtrudeDistance(...)

source code

Compute the protrude distance between two grid objects
C++ signature:
    ProtrudeDistance(RDGeom::UniformGrid3D, RDGeom::UniformGrid3D) -> double

TanimotoDistance(...)

source code

Compute the tanimoto distance between two grid objects
C++ signature:
    TanimotoDistance(RDGeom::UniformGrid3D, RDGeom::UniformGrid3D) -> double

UniformGrid3D(...)

source code

Faking the constructor
C++ signature:
    UniformGrid3D(double dimX, double dimY, double dimZ, double spacing=0.5, RDKit::DiscreteValueVect::DiscreteValueType valType=DataStructs.cDataStructs.DiscreteValueType.TWOBITVALUE, RDGeom::Point3D const* offSet=None) -> RDGeom::UniformGrid3D*

WriteGridToFile(...)

source code

Write the grid to a grid file
C++ signature:
    WriteGridToFile(RDGeom::UniformGrid3D, std::string) -> void*