/usr/include/rdkit/DataManip/MetricMatrixCalc/MetricFuncs.h is in librdkit-dev 201603.5-2.
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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 __RD_METRICFUNCS_H__
#define __RD_METRICFUNCS_H__
#include <cmath>
#include <DataStructs/BitOps.h>
#include <RDGeneral/Invariant.h>
namespace RDDataManip {
//! return the Euclidean distance between two vectors
template <typename T1, typename T2>
double EuclideanDistanceMetric(const T1 &v1, const T2 &v2, unsigned int dim) {
double dist = 0.0;
for (unsigned int i = 0; i < dim; i++) {
double diff = static_cast<double>(v1[i]) - static_cast<double>(v2[i]);
dist += (diff * diff);
}
return sqrt(dist);
};
// FIX: there's no reason to have this tied to TanimotoSimilarity... could
// include
// a different sim function as a template param
//! return the Tanimoto distance (1-TanimotoSimilarity) between two bit vectors
template <typename T1, typename T2>
double TanimotoDistanceMetric(const T1 &bv1, const T2 &bv2, unsigned int dim) {
// the dim parameter is actually irrelevant here but we have to include it to
// deal with
// template version of setMetricFunc in MetricMatricCalc
RDUNUSED_PARAM(dim);
return (1.0 - SimilarityWrapper(
bv1, bv2,
(double (*)(const T1 &, const T2 &))TanimotoSimilarity));
};
//! return the Tanimoto similarity between two bit vectors
template <typename T1, typename T2>
double TanimotoSimilarityMetric(const T1 &bv1, const T2 &bv2,
unsigned int dim) {
RDUNUSED_PARAM(dim);
return SimilarityWrapper(
bv1, bv2, (double (*)(const T1 &, const T2 &))TanimotoSimilarity);
};
}
#endif
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