BALL  1.4.1
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BALL::QSAR::SVMModel Class Reference

#include <BALL/QSAR/svmModel.h>

Inheritance diagram for BALL::QSAR::SVMModel:
BALL::QSAR::ClassificationModel BALL::QSAR::Model

Public Member Functions

Constructors and Destructors
 SVMModel (const QSARData &q)
virtual ~SVMModel ()
- Public Member Functions inherited from BALL::QSAR::ClassificationModel
 ClassificationModel (const QSARData &q)
 ~ClassificationModel ()
virtual void operator= (ClassificationModel &m)
std::vector< int > getClassLabels ()
- 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 ()
virtual Vector< doublepredict (const vector< double > &substance, bool transform)=0
void deleteDescriptorIDs ()
virtual void train ()=0
virtual bool optimizeParameters (int, int)
bool optimizeParameters (int k)
virtual double calculateStdErr ()
virtual void setParameters (vector< double > &)
virtual vector< doublegetParameters () const
std::multiset< unsigned int > * getDescriptorIDs ()
void setDataSource (const QSARData *q)
virtual void saveToFile (string filename)=0
virtual void readFromFile (string filename)=0
const Matrix< double > * getDescriptorMatrix ()
const vector< string > * getSubstanceNames ()
const vector< string > * getDescriptorNames ()
const Matrix< double > * 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::ClassificationModel
ClassificationValidationvalidation
- Public Attributes inherited from BALL::QSAR::Model
const QSARDatadata
Validationmodel_val
- Protected Member Functions inherited from BALL::QSAR::ClassificationModel
void readClassInformationFromFile (std::ifstream &input, int no_classes)
void saveClassInformationToFile (std::ofstream &out)
void readLabels ()
void equalSpaceDiscretization (uint bins, BALL::Matrix< double > &discretization_information)
void equalSpaceDiscretizationTestData (Vector< double > &compound, uint bins, const BALL::Matrix< double > &discretization_information)
- Protected Attributes inherited from BALL::QSAR::ClassificationModel
std::vector< int > labels_
std::vector< int > no_substances_
void(ClassificationModel::* discretizeFeatures )(uint bins, BALL::Matrix< double > &discretization_information)
void(ClassificationModel::* discretizeTestDataFeatures )(Vector< double > &compound, uint bins, const BALL::Matrix< double > &discretization_information)
- Protected Attributes inherited from BALL::QSAR::Model
int default_no_opt_steps_
Matrix< doubledescriptor_matrix_
vector< string > substance_names_
vector< string > descriptor_names_
Matrix< doubledescriptor_transformations_
Matrix< doubley_transformations_
Matrix< doubleY_
String type_
std::multiset< unsigned int > descriptor_IDs_

Detailed Description

class for support vector classification

Definition at line 45 of file svmModel.h.

Constructor & Destructor Documentation

BALL::QSAR::SVMModel::SVMModel ( const QSARData q)
virtual BALL::QSAR::SVMModel::~SVMModel ( )
virtual