#include <BALL/QSAR/oplsModel.h>

Inheritance diagram for BALL::QSAR::OPLSModel:

Public Member Functions
Constructors and Destructors
	OPLSModel (const QSARData &q)

	~OPLSModel ()

Accessors
void	train ()

const Eigen::MatrixXd *	getWOrtho ()

const Eigen::MatrixXd *	getTOrtho ()

int	getNoOrthoComponents ()

void	setNoOrthoComponents (int d)

bool	optimizeParameters (int k, int no_steps)

void	setParameters (vector< double > &v)

vector< double >	getParameters () const

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

	~PLSModel ()

void	setNoComponents (int no)

int	getNoComponents ()

const Eigen::MatrixXd *	getU ()

void	setParameters (vector< double > &v)

vector< double >	getParameters () const

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 ()

bool	optimizeParameters (int k)

virtual double	calculateStdErr ()

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)

Public Member Functions inherited from BALL::QSAR::LatentVariableModel
	LatentVariableModel ()

const Eigen::MatrixXd *	getLatentVariables ()

const Eigen::MatrixXd *	getWeights ()

const Eigen::MatrixXd *	getLoadings ()

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::PLSModel
Eigen::MatrixXd	U_

int	no_components_

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_

Protected Attributes inherited from BALL::QSAR::LatentVariableModel
Eigen::MatrixXd	latent_variables_

Eigen::MatrixXd	loadings_

Eigen::MatrixXd	weights_

Detailed Description

Definition at line 19 of file oplsModel.h.

Constructor & Destructor Documentation

◆ OPLSModel()

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

◆ ~OPLSModel()

BALL::QSAR::OPLSModel::~OPLSModel ( )

Member Function Documentation

◆ getNoOrthoComponents()

int BALL::QSAR::OPLSModel::getNoOrthoComponents ( )

◆ getParameters()

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

virtual

Reimplemented from BALL::QSAR::Model.

◆ getTOrtho()

const Eigen::MatrixXd* BALL::QSAR::OPLSModel::getTOrtho ( )

◆ getWOrtho()

const Eigen::MatrixXd* BALL::QSAR::OPLSModel::getWOrtho ( )

◆ optimizeParameters()

bool BALL::QSAR::OPLSModel::optimizeParameters	(	int	k,
		int	no_steps
	)

virtual

Tries to find the optimal number of PLS components (latente variables) for the current data of this model

Reimplemented from BALL::QSAR::PLSModel.

◆ setNoOrthoComponents()

void BALL::QSAR::OPLSModel::setNoOrthoComponents ( int d )

◆ setParameters()

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

virtual

sets the model parameters according to the given values.

Reimplemented from BALL::QSAR::Model.

◆ train()

void BALL::QSAR::OPLSModel::train ( )

virtual

Starts orthogonal partial least squares regression.
In order to find the optimal number of latente variables for the current data of this model, run findNoLatenteVariables() first.

Reimplemented from BALL::QSAR::PLSModel.

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ OPLSModel()

◆ ~OPLSModel()

Member Function Documentation

◆ getNoOrthoComponents()

◆ getParameters()

◆ getTOrtho()

◆ getWOrtho()

◆ optimizeParameters()

◆ setNoOrthoComponents()

◆ setParameters()

◆ train()