BALL  1.4.79
rescoring.h
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1 /* rescoring.h
2 *
3 * Copyright (C) 2011 Marcel Schumann
4 *
5 * This program free software; you can redistribute it and/or modify
6 * it under the terms of the GNU General Public License as published by
7 * the Free Software Foundation; either version 3 of the License, or (at
8 * your option) any later version.
9 *
10 * This program is distributed in the hope that it will be useful, but
11 * WITHOUT ANY WARRANTY; without even the implied warranty of
12 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
13 * General Public License for more details.
14 *
15 * You should have received a copy of the GNU General Public License
16 * along with this program; if not, see <http://www.gnu.org/licenses/>.
17 */
18 
19 // ----------------------------------------------------
20 // $Maintainer: Marcel Schumann $
21 // $Authors: Marcel Schumann $
22 // ----------------------------------------------------
23 
24 #ifndef BALL_SCORING_FUNCTIONS_RESCORING_H
25 #define BALL_SCORING_FUNCTIONS_RESCORING_H
26 
29 #include <BALL/QSAR/QSARData.h>
31 
32 
33 namespace BALL
34 {
36  {
37  public:
38 
39  Rescoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
40 
41  virtual ~Rescoring();
42 
44  void addScoreContributions(Molecule* mol);
45 
47  void recalibrate();
48 
51  virtual double rescore(Molecule* mol);
52 
54  void saveModel(String filename);
55 
57  void loadModel(String filename);
58 
60  void calculateQuality(double& correlation, double& q2, double& std_error);
61 
63  const String& getName();
64 
65 
66  protected:
67 
69  : public QSAR::QSARData
70  {
71  public:
72 
73  friend class Rescoring;
74  friend class Rescoring3D;
75  };
76 
79  virtual void generateScoreContributions_(Molecule* /*mol*/, vector<vector<double> >* /*matrix*/, vector<double>* /*v*/) {};
80 
81  void setup_();
82 
84 
89  bool convert_;
90 
93 
95  vector<double> predicted_affinities_;
96 
98  vector<double> experimental_affinities_;
99 
102 
105 
106  std::ofstream stddev_out_;
107  };
108 
109 }
110 
111 #endif //BALL_SCORING_FUNCTIONS_RESCORING_H
QSAR::RegressionModel * model_
Definition: rescoring.h:86
bool check_applicability_
Definition: rescoring.h:101
vector< double > predicted_affinities_
Definition: rescoring.h:95
const char * getName()
Definition: rtti.h:97
ScoringFunction * scoring_function_
Definition: rescoring.h:83
virtual void generateScoreContributions_(Molecule *, vector< vector< double > > *, vector< double > *)
Definition: rescoring.h:79
String ff_filename_
Definition: rescoring.h:88
-*- Mode: C++; tab-width: 2; -*-
Definition: constants.h:12
String free_energy_label_
Definition: rescoring.h:87
std::ofstream stddev_out_
Definition: rescoring.h:106
#define BALL_EXPORT
Definition: COMMON/global.h:50
RescoreQSARData data_
Definition: rescoring.h:85
bool use_calibration_
Definition: rescoring.h:92
vector< double > experimental_affinities_
Definition: rescoring.h:98