1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
|
//
// 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);
}
#endif
|
