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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _GRIDUTILS_H_20050126
12 #define _GRIDUTILS_H_20050126
28 template <
class GRIDTYPE>
30 const GRIDTYPE &grid2,
31 double alpha,
double beta);
40 template <
class GRIDTYPE>
42 const GRIDTYPE &grid2);
49 template <
class GRIDTYPE>
51 const GRIDTYPE &grid2);
56 double windowRadius,
double &weightSum);
61 const UniformGrid3D &grid,
double windowRadius,
double inclusionFraction);
RDKIT_RDGEOMETRYLIB_EXPORT double tanimotoDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2)
calculate the tanimoto distance between the shapes encoded on two grids
RDKIT_RDGEOMETRYLIB_EXPORT std::vector< Point3D > findGridTerminalPoints(const UniformGrid3D &grid, double windowRadius, double inclusionFraction)
RDKIT_RDGEOMETRYLIB_EXPORT Point3D computeGridCentroid(const UniformGrid3D &grid, const Point3D &pt, double windowRadius, double &weightSum)
calculate the grid centroid within a window of a point
RDKIT_RDGEOMETRYLIB_EXPORT double protrudeDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2)
calculate the protrude distance between the shapes encoded on two grids
#define RDKIT_RDGEOMETRYLIB_EXPORT
RDKIT_RDGEOMETRYLIB_EXPORT double tverskyIndex(const GRIDTYPE &grid1, const GRIDTYPE &grid2, double alpha, double beta)
calculate the tversky index between the shapes encoded on two grids