BALL::QSAR::Validation Class Reference

#include <BALL/QSAR/validation.h>

Inheritance diagram for BALL::QSAR::Validation:

Public Member Functions
Constructors and Destructors

	Validation (Model *m)
virtual	~Validation ()
Protected Attributes
Attributes

vector< vector< double > >	test_substances_
Matrix< double >	test_Y_
vector< string >	substances_names_
Model *	model_
int	validation_statistic_
Matrix< double >	yRand_results_
Accessors

virtual void	crossValidation (int k, bool restore=1)=0
virtual double	getCVRes ()=0
virtual double	getFitRes ()=0
virtual void	setCVRes (double d)=0
const Matrix< double > &	getYRandResults () const
virtual void	testInputData (bool transform=0)=0
virtual void	bootstrap (int k, bool restore=1)=0
virtual const Matrix< double > &	yRandomizationTest (int runs, int k)=0
virtual void	selectStat (int s)=0
int	getStat () const
virtual void	saveToFile (string filename) const =0
virtual void	readFromFile (string filename)=0
void	setTrainingLine (int train_line, int current_line)
void	setTestLine (int test_line, int current_line, bool back_transform=0)
void	yRand ()

Detailed Description

interface class for validation of QSAR-models

Definition at line 45 of file validation.h.

Constructor & Destructor Documentation

BALL::QSAR::Validation::Validation ( Model * m )

virtual BALL::QSAR::Validation::~Validation ( ) [virtual]

Member Function Documentation

virtual void BALL::QSAR::Validation::bootstrap	(	int	k,
		bool	restore = `1`
	)			`[pure virtual]`

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

virtual void BALL::QSAR::Validation::crossValidation	(	int	k,
		bool	restore = `1`
	)			`[pure virtual]`

Starts cross-validation with k steps.
Data is taken from QSARData.descriptor_matrix and is in each step divided into training- and test-data.
(Data having already been copied into Model.descriptor_matrix will be deleted)

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

virtual double BALL::QSAR::Validation::getCVRes ( ) [pure virtual]

fetches the result of cross-validation

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

virtual double BALL::QSAR::Validation::getFitRes ( ) [pure virtual]

fetches the quality of fit to the input data, as calculated by testInputData()

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

int BALL::QSAR::Validation::getStat ( ) const

return the ID of selected validation statistic

const Matrix<double>& BALL::QSAR::Validation::getYRandResults ( ) const

return the result of the previous response permutation test .
The return matrix is empty if no such test has been run yet

virtual void BALL::QSAR::Validation::readFromFile ( string filename ) [pure virtual]

restore validation-results from a file

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

virtual void BALL::QSAR::Validation::saveToFile ( string filename ) const [pure virtual]

save the result of the applied validation methods to a file

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

virtual void BALL::QSAR::Validation::selectStat ( int s ) [pure virtual]

select the desired statistic to be used for validating the models

Parameters:

s

if (s==1) R^2 and Q^2 are used
if(s==2) F_regr and F_cv are used.

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

virtual void BALL::QSAR::Validation::setCVRes ( double d ) [pure virtual]

set the result of cross-validation to the given value

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

void BALL::QSAR::Validation::setTestLine	(	int	test_line,
		int	current_line,
		bool	back_transform = `0`
	)			`[protected]`

copies one substance (=one line from class QSARData) and its activity into the test data set

Parameters:

back_transform

descriptor values are transformed back to in order to un-do centering

void BALL::QSAR::Validation::setTrainingLine	(	int	train_line,
		int	current_line
	)			`[protected]`

copies one substance (=one line from class QSARData) and its activity into the training data set

virtual void BALL::QSAR::Validation::testInputData ( bool transform = 0 ) [pure virtual]

Fetches input data from QSARData and tests the current (unchanged) model with all these new substances (without cross-validation!).

Parameters:

transform

if transform==1, the test data is transformed in the same way that the training data was transformed before predicting activities.
If training and test substances are taken from the same input file, set transform to 0

Implemented in BALL::QSAR::ClassificationValidation, and BALL::QSAR::RegressionValidation.

void BALL::QSAR::Validation::yRand ( ) [protected]

randomizes all columns of Model.Y_