#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 Eigen::VectorXd	predict (const vector< double > &substance, bool transform=1)

Public Member Functions inherited from BALL::QSAR::RegressionModel
	RegressionModel (const QSARData &q)

	~RegressionModel ()

virtual EIGEN_MAKE_ALIGNED_OPERATOR_NEW void	operator= (const RegressionModel &m)

const Eigen::MatrixXd *	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 Eigen::MatrixXd *	getDescriptorMatrix ()

const vector< string > *	getSubstanceNames ()

const vector< string > *	getDescriptorNames ()

const Eigen::MatrixXd	getDescriptorTransformations ()

const Eigen::MatrixXd	getYTransformations ()

const Eigen::MatrixXd *	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 Member Functions inherited from BALL::QSAR::Model
void	readMatrix (Eigen::MatrixXd &mat, std::ifstream &in, unsigned int lines, unsigned int col)

void	readVector (Eigen::RowVectorXd &vec, std::ifstream &in, unsigned int no_cells, bool column_vector)

void	readModelParametersFromFile (std::ifstream &in)

void	saveModelParametersToFile (std::ofstream &out)

virtual void	readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation)

void	readResponseTransformationFromFile (std::ifstream &in, int no_y)

void	saveResponseTransformationToFile (std::ofstream &out)

Eigen::VectorXd	getSubstanceVector (const vector< double > &substance, bool transform)

Eigen::VectorXd	getSubstanceVector (const Eigen::VectorXd &substance, bool transform)

void	backTransformPrediction (Eigen::VectorXd &pred)

void	addLambda (Eigen::MatrixXd &matrix, double &lambda)

void	readDescriptorInformation ()

Protected Attributes inherited from BALL::QSAR::RegressionModel
Eigen::MatrixXd	training_result_

Eigen::RowVectorXd	offsets_

Protected Attributes inherited from BALL::QSAR::Model
int	default_no_opt_steps_

Eigen::MatrixXd	descriptor_matrix_

vector< string >	substance_names_

vector< string >	descriptor_names_

Eigen::MatrixXd	descriptor_transformations_

Eigen::MatrixXd	y_transformations_

Eigen::MatrixXd	Y_

String	type_

std::multiset< unsigned int >	descriptor_IDs_

Detailed Description

Definition at line 22 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.
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.

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation