BALL::QSAR::MLRModel Class Reference

#include <BALL/QSAR/mlrModel.h>

Inheritance diagram for BALL::QSAR::MLRModel:

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< double >	predict (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< double >	getParameters () 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
RegressionValidation *	validation
Public Attributes inherited from BALL::QSAR::Model
const QSARData *	data
Validation *	model_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< double >	training_result_
Vector< double >	offsets_

Detailed Description

Definition at line 42 of file mlrModel.h.

Constructor & Destructor Documentation

BALL::QSAR::MLRModel::MLRModel

(

const QSARData &

q

)

constructur

Parameters

q	QSAR-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.