Chemical Data Processing Library C++ API - Version 1.1.1
PharmacophoreFitScore.hpp
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1 /*
2  * PharmacophoreFitScore.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_PHARM_PHARMACOPHOREFITSCORE_HPP
30 #define CDPL_PHARM_PHARMACOPHOREFITSCORE_HPP
31 
32 #include <vector>
33 
34 #include "CDPL/Pharm/APIPrefix.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Pharm
43  {
44 
45  class FeatureContainer;
46 
51  {
52 
53  public:
54  static constexpr double DEF_FTR_MATCH_COUNT_WEIGHT = 1.0;
55  static constexpr double DEF_FTR_POS_MATCH_WEIGHT = 0.5;
56  static constexpr double DEF_FTR_GEOM_MATCH_WEIGHT = 0.4;
57 
58  PharmacophoreFitScore(double match_cnt_weight = DEF_FTR_MATCH_COUNT_WEIGHT,
59  double pos_match_weight = DEF_FTR_POS_MATCH_WEIGHT,
60  double geom_match_weight = DEF_FTR_GEOM_MATCH_WEIGHT);
61 
63 
64  void setFeatureMatchCountWeight(double weight);
65 
67 
68  void setFeaturePositionMatchWeight(double weight);
69 
71 
72  void setFeatureGeometryMatchWeight(double weight);
73 
74  double operator()(const FeatureContainer& ref_ftrs, const FeatureContainer& algnd_ftrs,
75  const Math::Matrix4D& xform);
76 
77  double operator()(const FeatureContainer& ref_ftrs, const SpatialFeatureMapping& mapping);
78 
79  private:
80  typedef std::vector<const Feature*> FeatureList;
81 
82  SpatialFeatureMapping spatFtrMapping;
83  double ftrMatchCntWeight;
84  double ftrPosMatchWeight;
85  double ftrGeomMatchWeight;
86  FeatureList groupedRefFtrs;
87  };
88  } // namespace Pharm
89 } // namespace CDPL
90 
91 #endif // CDPL_PHARM_PHARMACOPHOREFITSCORE_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
FeatureMapping.hpp
Definition of the type CDPL::Pharm::FeatureMapping.
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::PharmacophoreFitScore::getFeatureMatchCountWeight
double getFeatureMatchCountWeight() const
CMatrix< double, 4, 4 >
CDPL::Pharm::PharmacophoreFitScore::operator()
double operator()(const FeatureContainer &ref_ftrs, const SpatialFeatureMapping &mapping)
CDPL::Pharm::SpatialFeatureMapping
SpatialFeatureMapping.
Definition: SpatialFeatureMapping.hpp:55
CDPL::Pharm::PharmacophoreFitScore::getFeatureGeometryMatchWeight
double getFeatureGeometryMatchWeight() const
CDPL::Pharm::FeatureContainer
FeatureContainer.
Definition: FeatureContainer.hpp:53
CDPL::Pharm::PharmacophoreFitScore
PharmacophoreFitScore.
Definition: PharmacophoreFitScore.hpp:51
CDPL::Pharm::PharmacophoreFitScore::getFeaturePositionMatchWeight
double getFeaturePositionMatchWeight() const
CDPL::Pharm::PharmacophoreFitScore::PharmacophoreFitScore
PharmacophoreFitScore(double match_cnt_weight=DEF_FTR_MATCH_COUNT_WEIGHT, double pos_match_weight=DEF_FTR_POS_MATCH_WEIGHT, double geom_match_weight=DEF_FTR_GEOM_MATCH_WEIGHT)
CDPL::Pharm::PharmacophoreFitScore::setFeaturePositionMatchWeight
void setFeaturePositionMatchWeight(double weight)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::PharmacophoreFitScore::setFeatureMatchCountWeight
void setFeatureMatchCountWeight(double weight)
CDPL::Pharm::PharmacophoreFitScore::operator()
double operator()(const FeatureContainer &ref_ftrs, const FeatureContainer &algnd_ftrs, const Math::Matrix4D &xform)
CDPL::Pharm::PharmacophoreFitScore::setFeatureGeometryMatchWeight
void setFeatureGeometryMatchWeight(double weight)
SpatialFeatureMapping.hpp
Definition of the class CDPL::Pharm::SpatialFeatureMapping.