BALL  1.4.1
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BALL::QSAR::MLRModel Class Reference

#include <BALL/QSAR/mlrModel.h>

Inheritance diagram for BALL::QSAR::MLRModel:
BALL::QSAR::LinearModel BALL::QSAR::RegressionModel BALL::QSAR::Model BALL::QSAR::RRModel

Public Member Functions

Constructors and Destructors
 MLRModel (const QSARData &q)
 ~MLRModel ()
Accessors
virtual void train ()
- Public Member Functions inherited from BALL::QSAR::LinearModel
 LinearModel (const QSARData &q)
 ~LinearModel ()
virtual void operator= (const LinearModel &m)
virtual Vector< doublepredict (const vector< double > &substance, bool transform=1)
- Public Member Functions inherited from BALL::QSAR::RegressionModel
 RegressionModel (const QSARData &q)
 ~RegressionModel ()
virtual void operator= (const RegressionModel &m)
const BALL::Matrix< double > * getTrainingResult () const
virtual void saveToFile (string filename)
virtual void readFromFile (string filename)
void show ()
- Public Member Functions inherited from BALL::QSAR::Model
 Model (const QSARData &q)
virtual ~Model ()
virtual void operator= (const Model &m)
void copyData (const Model &m)
void copyDescriptorIDs (const Model &m)
void readTrainingData ()
void deleteDescriptorIDs ()
virtual bool optimizeParameters (int, int)
bool optimizeParameters (int k)
virtual double calculateStdErr ()
virtual void setParameters (vector< double > &)
virtual vector< doublegetParameters () const
std::multiset< unsigned int > * getDescriptorIDs ()
void setDataSource (const QSARData *q)
const Matrix< double > * getDescriptorMatrix ()
const vector< string > * getSubstanceNames ()
const vector< string > * getDescriptorNames ()
const Matrix< double > * getY ()
void setDescriptorIDs (const std::multiset< unsigned int > &sl)
const string * getType ()
void getUnnormalizedFeatureValue (int compound, int feature, double &return_value)
void getUnnormalizedResponseValue (int compound, int response, double &return_value)

Additional Inherited Members

- Public Attributes inherited from BALL::QSAR::RegressionModel
RegressionValidationvalidation
- Public Attributes inherited from BALL::QSAR::Model
const QSARDatadata
Validationmodel_val
- Protected Member Functions inherited from BALL::QSAR::LinearModel
void calculateOffsets ()
- Protected Member Functions inherited from BALL::QSAR::RegressionModel
void readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients)
void saveDescriptorInformationToFile (std::ofstream &out)
- Protected Attributes inherited from BALL::QSAR::RegressionModel
BALL::Matrix< doubletraining_result_
Vector< doubleoffsets_

Detailed Description

Definition at line 42 of file mlrModel.h.

Constructor & Destructor Documentation

BALL::QSAR::MLRModel::MLRModel ( const QSARData q)
constructur
Parameters
qQSAR-wrapper object, from which the data for this model should be taken
BALL::QSAR::MLRModel::~MLRModel ( )

Member Function Documentation

virtual void BALL::QSAR::MLRModel::train ( )
virtual
Starts multiple linear regression with the current data and saves the resulting linear combination of descriptors to training_result. \n 

In order for this to work, descriptor_matrix MUST have more rows than columns, so that the matrix is invertible !!
If this is not the case, start a feature selection method before running train() !

Implements BALL::QSAR::Model.

Reimplemented in BALL::QSAR::RRModel.