BALL::QSAR::KNNModel Class Reference

#include <BALL/QSAR/knnModel.h>

Inheritance diagram for BALL::QSAR::KNNModel:

Public Member Functions
void	calculateWeights (Matrix< double > &dist, Vector< double > &w)
void	setParameters (vector< double > &v)
vector< double >	getParameters () const
bool	optimizeParameters (int k, int no_steps)
Constructors and Destructors
	KNNModel (const QSARData &q, int k=3)
Public Member Functions inherited from BALL::QSAR::ALLModel
	ALLModel (const QSARData &q, double kw=4)
	~ALLModel ()
void	setKw (double kw)
virtual Vector< double >	predict (const vector< double > &substance, bool transform=1)
void	train ()
double	getKw ()
void	saveToFile (string filename)
void	readFromFile (string filename)
Public Member Functions inherited from BALL::QSAR::NonLinearModel
	NonLinearModel (const QSARData &q)
	~NonLinearModel ()

Private Attributes
int	k_

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::ALLModel
void	calculateXX (BALL::Vector< double > &w, BALL::Matrix< double > &res)
void	calculateXY (BALL::Vector< double > &w, BALL::Matrix< double > &res)
void	calculateEuclDistanceMatrix (BALL::Matrix< double > &m1, BALL::Matrix< double > &m2, BALL::Matrix< double > &output)
Protected Member Functions inherited from BALL::QSAR::NonLinearModel
virtual 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::ALLModel
double	kw_
double	lambda_

Detailed Description

class for automated lazy learning (ALL-QSAR)

Definition at line 39 of file knnModel.h.

Constructor & Destructor Documentation

BALL::QSAR::KNNModel::KNNModel	(	const QSARData &	q,
		int	k = 3
	)

Member Function Documentation

void BALL::QSAR::KNNModel::calculateWeights ( Matrix< double > &  dist, Vector< double > &  w  )

virtual

Reimplemented from BALL::QSAR::ALLModel.

vector<double> BALL::QSAR::KNNModel::getParameters ( ) const

virtual

Reimplemented from BALL::QSAR::ALLModel.

bool BALL::QSAR::KNNModel::optimizeParameters ( int  d, int  no_steps  )

virtual

Tries to find the optimal kernel width for the current data. Therefore some training data must have been read by the connected QSARData object before running this method.

Reimplemented from BALL::QSAR::ALLModel.

void BALL::QSAR::KNNModel::setParameters ( vector< double > &  )

virtual

sets the model parameters according to the given values.

Reimplemented from BALL::QSAR::ALLModel.

Member Data Documentation

int BALL::QSAR::KNNModel::k_

private

Definition at line 57 of file knnModel.h.