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rescoring.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_FUNCTIONS_RESCORING_H
#define BALL_SCORING_FUNCTIONS_RESCORING_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/FORMAT/genericMolFile.h>
#include <BALL/QSAR/QSARData.h>
#include <BALL/QSAR/regressionModel.h>
namespace BALL
{
class BALL_EXPORT Rescoring
{
public:
Rescoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
virtual ~Rescoring();
void addScoreContributions(Molecule* mol);
void recalibrate();
virtual double rescore(Molecule* mol);
void saveModel(String filename);
void loadModel(String filename);
void calculateQuality(double& correlation, double& q2, double& std_error);
const String& getName();
protected:
class RescoreQSARData
: public QSAR::QSARData
{
public:
friend class Rescoring;
friend class Rescoring3D;
};
virtual void generateScoreContributions_(Molecule* /*mol*/, vector<vector<double> >* /*matrix*/, vector<double>* /*v*/) {};
void setup_();
ScoringFunction* scoring_function_;
RescoreQSARData data_;
QSAR::RegressionModel* model_;
String free_energy_label_;
String ff_filename_;
bool convert_;
bool use_calibration_;
vector<double> predicted_affinities_;
vector<double> experimental_affinities_;
bool check_applicability_;
String name_;
std::ofstream stddev_out_;
};
}
#endif //BALL_SCORING_FUNCTIONS_RESCORING_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
QSARData.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Molecule
Definition molecule.h:31
BALL::Options
Definition options.h:48
BALL::QSAR::QSARData
Definition QSARData.h:56
BALL::QSAR::RegressionModel
Definition regressionModel.h:21
BALL::Rescoring::RescoreQSARData
Definition rescoring.h:52
BALL::Rescoring::RescoreQSARData::Rescoring
friend class Rescoring
Definition rescoring.h:55
BALL::Rescoring::RescoreQSARData::Rescoring3D
friend class Rescoring3D
Definition rescoring.h:56
BALL::Rescoring::generateScoreContributions_
virtual void generateScoreContributions_(Molecule *, vector< vector< double > > *, vector< double > *)
Definition rescoring.h:61
BALL::Rescoring::rescore
virtual double rescore(Molecule *mol)
BALL::Rescoring::predicted_affinities_
vector< double > predicted_affinities_
Definition rescoring.h:77
BALL::Rescoring::free_energy_label_
String free_energy_label_
Definition rescoring.h:69
BALL::Rescoring::stddev_out_
std::ofstream stddev_out_
Definition rescoring.h:88
BALL::Rescoring::addScoreContributions
void addScoreContributions(Molecule *mol)
BALL::Rescoring::Rescoring
Rescoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::Rescoring::setup_
void setup_()
BALL::Rescoring::convert_
bool convert_
Definition rescoring.h:71
BALL::Rescoring::check_applicability_
bool check_applicability_
Definition rescoring.h:83
BALL::Rescoring::calculateQuality
void calculateQuality(double &correlation, double &q2, double &std_error)
BALL::Rescoring::ff_filename_
String ff_filename_
Definition rescoring.h:70
BALL::Rescoring::~Rescoring
virtual ~Rescoring()
BALL::Rescoring::recalibrate
void recalibrate()
BALL::Rescoring::experimental_affinities_
vector< double > experimental_affinities_
Definition rescoring.h:80
BALL::Rescoring::scoring_function_
ScoringFunction * scoring_function_
Definition rescoring.h:65
BALL::Rescoring::name_
String name_
Definition rescoring.h:86
BALL::Rescoring::getName
const String & getName()
BALL::Rescoring::data_
RescoreQSARData data_
Definition rescoring.h:67
BALL::Rescoring::loadModel
void loadModel(String filename)
BALL::Rescoring::use_calibration_
bool use_calibration_
Definition rescoring.h:74
BALL::Rescoring::model_
QSAR::RegressionModel * model_
Definition rescoring.h:68
BALL::Rescoring::saveModel
void saveModel(String filename)
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::String
Definition string.h:57
genericMolFile.h
BALL
Definition constants.h:13
regressionModel.h
scoringFunction.h