RDKit
Open-source cheminformatics and machine learning.
GridUtils.h File Reference
#include <vector>

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Namespaces

namespace  RDGeom

Functions

template<class GRIDTYPE >
double RDGeom::tanimotoDistance (const GRIDTYPE &grid1, const GRIDTYPE &grid2)
 calculate the tanimoto distance between the shapes encoded on two grids
template<class GRIDTYPE >
double RDGeom::protrudeDistance (const GRIDTYPE &grid1, const GRIDTYPE &grid2)
 calculate the protrude distance between the shapes encoded on two grids
Point3D RDGeom::computeGridCentroid (const UniformGrid3D &grid, const Point3D &pt, double windowRadius, double &weightSum)
 calculate the grid centroid within a window of a point
std::vector< Point3D > RDGeom::findGridTerminalPoints (const UniformGrid3D &grid, double windowRadius, double inclusionFraction)
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