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Module containing geometry objects like points, grids etc
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Point2D A class to represent a two-dimensional point |
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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. |
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PointND A class to represent an N-dimensional point |
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UniformGrid3D_ Class to represent a uniform three-dimensional cubic grid. |
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__package__ = None hash(x) |
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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( (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( (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( (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( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float : Compute the protrude distance between two grid objects C++ signature : double ProtrudeDistance(RDGeom::UniformGrid3D,RDGeom::UniformGrid3D) |
TanimotoDistance( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> float : Compute the tanimoto distance between two grid objects C++ signature : double TanimotoDistance(RDGeom::UniformGrid3D,RDGeom::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( (UniformGrid3D_)arg1, (str)arg2) -> None : Write the grid to a grid file C++ signature : void WriteGridToFile(RDGeom::UniformGrid3D,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
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