/usr/include/rdkit/Geometry/GridUtils.h is in librdkit-dev 201503-3.
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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.
//
#ifndef _GRIDUTILS_H_20050126
#define _GRIDUTILS_H_20050126
#include <vector>
namespace RDGeom {
class UniformGrid3D;
class Point3D;
//! calculate the tanimoto distance between the shapes encoded on two grids
/*!
tanimoto(S1,S2) = 1 - ( | S1&S2 | / | S1|S2 | )
*/
template<class GRIDTYPE> 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> double protrudeDistance(const GRIDTYPE &grid1,
const GRIDTYPE &grid2);
//! calculate the grid centroid within a window of a point
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
std::vector<Point3D> findGridTerminalPoints(const UniformGrid3D &grid,
double windowRadius,
double inclusionFraction);
}
#endif
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