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GridUtils.h
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//
// Copyright (C) 2003-2007 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef _GRIDUTILS_H_20050126
#define _GRIDUTILS_H_20050126
#include <vector>
namespace RDGeom {
class UniformGrid3D;
class Point3D;
//! calculate the tversky index between the shapes encoded on two grids
/*!
tversky(S1,S2) = | S1&S2 | / ( alpha * ( | S1 | - | S1&S2 | ) + beta * ( |
S2 | - | S1&S2 | ) + | S1&S2 | )
*/
template <class GRIDTYPE>
RDKIT_RDGEOMETRYLIB_EXPORT double tverskyIndex(const GRIDTYPE &grid1,
const GRIDTYPE &grid2,
double alpha, double beta);
//! calculate the tanimoto distance between the shapes encoded on two grids
/*!
tanimoto(S1,S2) = 1 - ( | S1&S2 | / | S1|S2 | )
*/
template <class GRIDTYPE>
RDKIT_RDGEOMETRYLIB_EXPORT double tanimotoDistance(const GRIDTYPE &grid1,
const GRIDTYPE &grid2);
//! calculate the protrude distance between the shapes encoded on two grids
/*!
protrude(S1,S2) = ( | S1|S2 | - | S1&S2 | ) / | S1 |
*/
template <class GRIDTYPE>
RDKIT_RDGEOMETRYLIB_EXPORT double protrudeDistance(const GRIDTYPE &grid1,
const GRIDTYPE &grid2);
//! calculate the grid centroid within a window of a point
RDKIT_RDGEOMETRYLIB_EXPORT Point3D
computeGridCentroid(const UniformGrid3D &grid, const Point3D &pt,
double windowRadius, double &weightSum);
//! find terminal points of a shape encoded on a grid
//! this is part of the subshape implementation
RDKIT_RDGEOMETRYLIB_EXPORT std::vector<Point3D> findGridTerminalPoints(
const UniformGrid3D &grid, double windowRadius, double inclusionFraction);
} // namespace RDGeom
#endif
RDGeom::Point3D
Definition point.h:54
RDGeom::UniformGrid3D
Definition UniformGrid3D.h:20
export.h
RDKIT_RDGEOMETRYLIB_EXPORT
#define RDKIT_RDGEOMETRYLIB_EXPORT
Definition export.h:393
RDGeom
Definition TorsionAngleM6.h:18
RDGeom::tverskyIndex
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
RDGeom::tanimotoDistance
RDKIT_RDGEOMETRYLIB_EXPORT double tanimotoDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2)
calculate the tanimoto distance between the shapes encoded on two grids
RDGeom::findGridTerminalPoints
RDKIT_RDGEOMETRYLIB_EXPORT std::vector< Point3D > findGridTerminalPoints(const UniformGrid3D &grid, double windowRadius, double inclusionFraction)
RDGeom::protrudeDistance
RDKIT_RDGEOMETRYLIB_EXPORT double protrudeDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2)
calculate the protrude distance between the shapes encoded on two grids
RDGeom::computeGridCentroid
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