RDKit: MetricFuncs.h Source File

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MetricFuncs.h
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1//
2// Copyright (C) 2003-2007 Rational Discovery LLC
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef __RD_METRICFUNCS_H__
12#define __RD_METRICFUNCS_H__
13#include <cmath>
14#include <DataStructs/BitOps.h>
15#include <RDGeneral/Invariant.h>
16
17 namespace RDDataManip {
18//! return the Euclidean distance between two vectors
19template <typename T1, typename T2>
20 double EuclideanDistanceMetric(const T1 &v1, const T2 &v2, unsigned int dim) {
21 double dist = 0.0;
22 for (unsigned int i = 0; i < dim; i++) {
23 double diff = static_cast<double>(v1[i]) - static_cast<double>(v2[i]);
24 dist += (diff * diff);
25 }
26 return sqrt(dist);
27};
28
29// FIX: there's no reason to have this tied to TanimotoSimilarity... could
30// include
31// a different sim function as a template param
32//! return the Tanimoto distance (1-TanimotoSimilarity) between two bit vectors
33template <typename T1, typename T2>
34 double TanimotoDistanceMetric(const T1 &bv1, const T2 &bv2, unsigned int dim) {
35 // the dim parameter is actually irrelevant here but we have to include it to
36 // deal with
37 // template version of setMetricFunc in MetricMatricCalc
38 RDUNUSED_PARAM(dim);
39 return (1.0 - SimilarityWrapper(
40 bv1, bv2,
41 (double (*)(const T1 &, const T2 &))TanimotoSimilarity));
42};
43
44//! return the Tanimoto similarity between two bit vectors
45template <typename T1, typename T2>
46 double TanimotoSimilarityMetric(const T1 &bv1, const T2 &bv2,
47 unsigned int dim) {
48 RDUNUSED_PARAM(dim);
49 return SimilarityWrapper(
50 bv1, bv2, (double (*)(const T1 &, const T2 &))TanimotoSimilarity);
51};
52} // namespace RDDataManip
53
54#endif
BitOps.h
Contains general bit-comparison and similarity operations.
SimilarityWrapper
double SimilarityWrapper(const T &bv1, const T &bv2, double(*metric)(const T &, const T &), bool returnDistance=false)
Definition BitOps.h:31
TanimotoSimilarity
RDKIT_DATASTRUCTS_EXPORT double TanimotoSimilarity(const T1 &bv1, const T2 &bv2)
returns the Tanimoto similarity between two bit vects
Invariant.h
RDUNUSED_PARAM
#define RDUNUSED_PARAM(x)
Definition Invariant.h:196
export.h
RDDataManip
Definition MetricFuncs.h:17
RDDataManip::EuclideanDistanceMetric
double EuclideanDistanceMetric(const T1 &v1, const T2 &v2, unsigned int dim)
return the Euclidean distance between two vectors
Definition MetricFuncs.h:20
RDDataManip::TanimotoSimilarityMetric
double TanimotoSimilarityMetric(const T1 &bv1, const T2 &bv2, unsigned int dim)
return the Tanimoto similarity between two bit vectors
Definition MetricFuncs.h:46
RDDataManip::TanimotoDistanceMetric
double TanimotoDistanceMetric(const T1 &bv1, const T2 &bv2, unsigned int dim)
return the Tanimoto distance (1-TanimotoSimilarity) between two bit vectors
Definition MetricFuncs.h:34