BALL::QSAR::LinearModel Class Reference

#include <BALL/QSAR/linearModel.h>

Inheritance diagram for BALL::QSAR::LinearModel:

Public Member Functions
Constructors and Destructors
	LinearModel (const QSARData &q)
	~LinearModel ()
virtual void	operator= (const LinearModel &m)
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 void	train ()=0
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)

Accessors
virtual Vector< double >	predict (const vector< double > &substance, bool transform=1)
void	calculateOffsets ()

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::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 37 of file linearModel.h.

Constructor & Destructor Documentation

BALL::QSAR::LinearModel::LinearModel

(

const QSARData &

q

)

constructur,

Parameters

q	QSAR-wrapper object, from which the data for this model should be taken

BALL::QSAR::LinearModel::~LinearModel

(

)

Member Function Documentation

void BALL::QSAR::LinearModel::calculateOffsets ( )

protectedvirtual

Implements BALL::QSAR::RegressionModel.

virtual void BALL::QSAR::LinearModel::operator= ( const LinearModel &  m )

virtual

virtual Vector<double> BALL::QSAR::LinearModel::predict ( const vector< double > &  substance, bool  transform = 1  )

virtual

Predicts the activities of a given substance

Parameters

substance

the substance which activity is to be predicted in form of a vecor containing the values for all descriptors (if neccessary, relevant descriptors will be selected automatically)

transform

determines whether the values for each descriptor of the given substance should be transformed before prediction of activity. If (transform==1): each descriptor value is transformed according to the centering of the respective column of QSARData.descriptor_matrix used to train this model. If the substance to be predicted is part of the same input data (e.g. same SD-file) as the training data (as is the case during cross validation), transform should therefore be set to 0.

Returns

a RowVector containing one value for each predicted activity

Implements BALL::QSAR::Model.