#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
RegressionValidation *	validation
const QSARData *	data
Validation *	model_val
void	calculateOffsets ()
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_
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

◆ MLRModel()

BALL::QSAR::MLRModel::MLRModel ( const QSARData & q )

constructur

Parameters

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

◆ ~MLRModel()

BALL::QSAR::MLRModel::~MLRModel ( )

Member Function Documentation

◆ train()

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.