BALL 1.5.0
rescoring.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_FUNCTIONS_RESCORING_H
7#define BALL_SCORING_FUNCTIONS_RESCORING_H
8
11#include <BALL/QSAR/QSARData.h>
13
14
15namespace BALL
16{
18 {
19 public:
20
21 Rescoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
22
23 virtual ~Rescoring();
24
27
30
33 virtual double rescore(Molecule* mol);
34
36 void saveModel(String filename);
37
39 void loadModel(String filename);
40
42 void calculateQuality(double& correlation, double& q2, double& std_error);
43
45 const String& getName();
46
47
48 protected:
49
51 : public QSAR::QSARData
52 {
53 public:
54
55 friend class Rescoring;
56 friend class Rescoring3D;
57 };
58
61 virtual void generateScoreContributions_(Molecule* /*mol*/, vector<vector<double> >* /*matrix*/, vector<double>* /*v*/) {};
62
63 void setup_();
64
66
72
75
77 vector<double> predicted_affinities_;
78
81
84
87
88 std::ofstream stddev_out_;
89 };
90
91}
92
93#endif //BALL_SCORING_FUNCTIONS_RESCORING_H
Definition: constants.h:13
virtual void generateScoreContributions_(Molecule *, vector< vector< double > > *, vector< double > *)
Definition: rescoring.h:61
virtual double rescore(Molecule *mol)
vector< double > predicted_affinities_
Definition: rescoring.h:77
String free_energy_label_
Definition: rescoring.h:69
std::ofstream stddev_out_
Definition: rescoring.h:88
void addScoreContributions(Molecule *mol)
Rescoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
bool check_applicability_
Definition: rescoring.h:83
void calculateQuality(double &correlation, double &q2, double &std_error)
String ff_filename_
Definition: rescoring.h:70
virtual ~Rescoring()
vector< double > experimental_affinities_
Definition: rescoring.h:80
ScoringFunction * scoring_function_
Definition: rescoring.h:65
String name_
Definition: rescoring.h:86
const String & getName()
RescoreQSARData data_
Definition: rescoring.h:67
void loadModel(String filename)
bool use_calibration_
Definition: rescoring.h:74
QSAR::RegressionModel * model_
Definition: rescoring.h:68
void saveModel(String filename)
#define BALL_EXPORT
Definition: COMMON/global.h:50