mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
33 lines
1.0 KiB
C++
33 lines
1.0 KiB
C++
// $Id$
|
|
//
|
|
// Copyright (C) 2005-2006 Rational Discovery LLC
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
//
|
|
#include "GridUtils.h"
|
|
#include "Grid3D.h"
|
|
#include "UniformGrid3D.h"
|
|
#include <RDBoost/Exceptions.h>
|
|
#include <DataStructs/DiscreteValueVect.h>
|
|
|
|
namespace RDGeom {
|
|
template<class GRIDTYPE> double tanimotoDistance(const GRIDTYPE &grid1,
|
|
const GRIDTYPE &grid2) {
|
|
if (!grid1.compareParams(grid2)) {
|
|
throw ValueErrorException("Grid parameters do not match");
|
|
}
|
|
const DiscreteValueVect *v1 = grid1.getOccupancyVect();
|
|
const DiscreteValueVect *v2 = grid2.getOccupancyVect();
|
|
unsigned int dist = computeL1Norm(*v1, *v2);
|
|
unsigned int totv1 = v1->getTotalVal();
|
|
unsigned int totv2 = v2->getTotalVal();
|
|
double inter = 0.5*(totv1 + totv2 - dist);
|
|
double res = dist/(dist + inter);
|
|
return res;
|
|
}
|
|
|
|
template double tanimotoDistance(const UniformGrid3D &grid1,
|
|
const UniformGrid3D &grid2);
|
|
|
|
}
|