BALL::QSAR::SVMModel Class Reference
#include <BALL/QSAR/svmModel.h>
Inheritance diagram for BALL::QSAR::SVMModel:
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 Eigen::VectorXd | predict (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< double > | getParameters () const |
| std::multiset< unsigned int > * | getDescriptorIDs () |
| void | setDataSource (const QSARData *q) |
| virtual void | saveToFile (string filename)=0 |
| virtual void | readFromFile (string filename)=0 |
| 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 | |
| ClassificationValidation * | validation |
| const QSARData * | data |
| Validation * | model_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 (unsigned int bins, Eigen::MatrixXd &discretization_information) |
| void | equalSpaceDiscretizationTestData (Eigen::VectorXd &compound, unsigned int bins, const Eigen::MatrixXd &discretization_information) |
| 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 | saveDescriptorInformationToFile (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 () |
| std::vector< int > | labels_ |
| std::vector< int > | no_substances_ |
| void(ClassificationModel::* | discretizeFeatures )(unsigned int bins, Eigen::MatrixXd &discretization_information) |
| void(ClassificationModel::* | discretizeTestDataFeatures )(Eigen::VectorXd &compound, unsigned int bins, const Eigen::MatrixXd &discretization_information) |
| 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
class for support vector classification
Definition at line 25 of file svmModel.h.
Constructor & Destructor Documentation
◆ SVMModel()
| BALL::QSAR::SVMModel::SVMModel | ( | const QSARData & | q | ) |
◆ ~SVMModel()
|
virtual |
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