BALL::QSAR::AutomaticModelCreator Class Reference

#include <BALL/QSAR/automaticModelCreator.h>

Public Member Functions
	AutomaticModelCreator (const QSARData *data)
Model *	generateModel ()
void	setData (const QSARData *data)
void	setMinQuality (double min_quality)

Private Member Functions
void	optimizeParameters (Model *model)
void	selectFeatures (Model *model)

Private Attributes
const QSARData *	data_
double	min_quality_

Detailed Description

A class for automatic creation of the most appropriate QSAR model.\n

All available model-types are therefore evaluated using nested cross-validation and several successive feature selection steps.

Definition at line 12 of file automaticModelCreator.h.

Constructor & Destructor Documentation

BALL::QSAR::AutomaticModelCreator::AutomaticModelCreator

(

const QSARData *

data

)

Member Function Documentation

Model* BALL::QSAR::AutomaticModelCreator::generateModel

(

)

Start the search for most appropriate QSAR model for the current data. \n

All available model-types are therefore evaluated using nested cross-validation and several successive feature selection steps.
The model that obtained the highest nested prediction quality (>min_quality_) will be returned by this function.
If no model achieved a quality higher than min_quality_, 0 will be returned.

void BALL::QSAR::AutomaticModelCreator::optimizeParameters ( Model *  model )

private

void BALL::QSAR::AutomaticModelCreator::selectFeatures ( Model *  model )

private

void BALL::QSAR::AutomaticModelCreator::setData

(

const QSARData *

data

)

void BALL::QSAR::AutomaticModelCreator::setMinQuality

(

double

min_quality

)

Member Data Documentation

const QSARData* BALL::QSAR::AutomaticModelCreator::data_

private

Definition at line 34 of file automaticModelCreator.h.

double BALL::QSAR::AutomaticModelCreator::min_quality_

private

Definition at line 36 of file automaticModelCreator.h.