BALL::QSAR::FitModel Class Reference

#include <BALL/QSAR/fitModel.h>

Inheritance diagram for BALL::QSAR::FitModel:

Public Member Functions
Constructors and Destructors
	FitModel (const QSARData &q)
	FitModel (const QSARData &q, vector< String > &eq, vector< double > &guess)
	FitModel (const QSARData &q, vector< String > &eq, vector< vector< String > > &deq, vector< double > &guess)
Accessors
void	setEquations (vector< String > &eq, vector< vector< String > > &deq)
void	setEquations (vector< String > &eq)
void	train ()
Vector< double >	predict (const vector< double > &substance, bool transform=1)
void	setInitialGuess (vector< double > &d)
Public Member Functions inherited from BALL::QSAR::NonLinearModel
	NonLinearModel (const QSARData &q)
	~NonLinearModel ()

Private Attributes
Attributes
vector< String >	allEquations_
vector< vector< String > >	allDiffEquations_
vector< double >	initial_guess_

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::NonLinearModel
virtual 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 Attributes inherited from BALL::QSAR::RegressionModel
BALL::Matrix< double >	training_result_
Vector< double >	offsets_

Detailed Description

Definition at line 44 of file fitModel.h.

Constructor & Destructor Documentation

BALL::QSAR::FitModel::FitModel

(

const QSARData &

q

)

BALL::QSAR::FitModel::FitModel	(	const QSARData &	q,
		vector< String > &	eq,
		vector< double > &	guess
	)

BALL::QSAR::FitModel::FitModel	(	const QSARData &	q,
		vector< String > &	eq,
		vector< vector< String > > &	deq,
		vector< double > &	guess
	)

Member Function Documentation

Vector<double> BALL::QSAR::FitModel::predict ( const vector< double > &  substance, bool  transform = 1  )

virtual

Predicts the activities of a given substance

Parameters

substance

the substance which activity is to be predicted in form of a vecor containing the values for all descriptors (if neccessary, relevant descriptors will be selected automatically)

transform

determines whether the values for each descriptor of the given substance should be transformed before prediction of activity. If (transform==1): each descriptor value is transformed according to the centering of the respective column of QSARData.descriptor_matrix used to train this model. If the substance to be predicted is part of the same input data (e.g. same SD-file) as the training data (as is the case during cross validation), transform should therefore be set to 0.

Returns

a RowVector containing one value for each predicted activity

Implements BALL::QSAR::Model.

void BALL::QSAR::FitModel::setEquations	(	vector< String > &	eq,
		vector< vector< String > > &	deq
	)

sets all equations and their derivatives 

Parameters

eq	vector containing one equation for each column of Y
deq	derivatives of each equation in one vector

void BALL::QSAR::FitModel::setEquations

(

vector< String > &

eq

)

sets all equations but no derivatives. Since no derivatives are given, numerical derivation will be used during training.

void BALL::QSAR::FitModel::setInitialGuess

(

vector< double > &

d

)

void BALL::QSAR::FitModel::train ( )

virtual

starts training the FitModel using Levenberg-Marquardt

Implements BALL::QSAR::Model.

Member Data Documentation

vector<vector<String> > BALL::QSAR::FitModel::allDiffEquations_

private

saves all derivatives of one equation in one vector

Definition at line 88 of file fitModel.h.

vector<String> BALL::QSAR::FitModel::allEquations_

private

saves one equations for the prediction of each activitiy, i.e. one String for each column of Y

Definition at line 85 of file fitModel.h.

vector<double> BALL::QSAR::FitModel::initial_guess_

private

saves the approximated coefficients for each equation, i.e. one String for each column of Y

Definition at line 93 of file fitModel.h.