11 #ifndef _GRIDUTILS_H_20050126 12 #define _GRIDUTILS_H_20050126 27 template <
class GRIDTYPE>
37 template <
class GRIDTYPE>
45 template <
class GRIDTYPE>
50 double windowRadius,
double &weightSum);
56 double inclusionFraction);
#define RDKIT_RDGEOMETRYLIB_EXPORT
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 tverskyIndex(const GRIDTYPE &grid1, const GRIDTYPE &grid2, double alpha, double beta)
calculate the tversky index between the shapes encoded on two grids
RDKIT_RDGEOMETRYLIB_EXPORT double protrudeDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2)
calculate the protrude distance between the shapes encoded on two grids
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)