#include <BALL/QSAR/oplsModel.h>
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RegressionValidation * | validation |
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const QSARData * | data |
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Validation * | model_val |
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void | calculateOffsets () |
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void | readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients) |
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void | saveDescriptorInformationToFile (std::ofstream &out) |
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void | readMatrix (Eigen::MatrixXd &mat, std::ifstream &in, unsigned int lines, unsigned int col) |
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void | readVector (Eigen::RowVectorXd &vec, std::ifstream &in, unsigned int no_cells, bool column_vector) |
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void | readModelParametersFromFile (std::ifstream &in) |
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void | saveModelParametersToFile (std::ofstream &out) |
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virtual void | readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation) |
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void | readResponseTransformationFromFile (std::ifstream &in, int no_y) |
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void | saveResponseTransformationToFile (std::ofstream &out) |
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Eigen::VectorXd | getSubstanceVector (const vector< double > &substance, bool transform) |
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Eigen::VectorXd | getSubstanceVector (const Eigen::VectorXd &substance, bool transform) |
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void | backTransformPrediction (Eigen::VectorXd &pred) |
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void | addLambda (Eigen::MatrixXd &matrix, double &lambda) |
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void | readDescriptorInformation () |
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Eigen::MatrixXd | U_ |
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int | no_components_ |
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Eigen::MatrixXd | training_result_ |
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Eigen::RowVectorXd | offsets_ |
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int | default_no_opt_steps_ |
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Eigen::MatrixXd | descriptor_matrix_ |
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vector< string > | substance_names_ |
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vector< string > | descriptor_names_ |
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Eigen::MatrixXd | descriptor_transformations_ |
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Eigen::MatrixXd | y_transformations_ |
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Eigen::MatrixXd | Y_ |
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String | type_ |
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std::multiset< unsigned int > | descriptor_IDs_ |
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Eigen::MatrixXd | latent_variables_ |
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Eigen::MatrixXd | loadings_ |
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Eigen::MatrixXd | weights_ |
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Definition at line 19 of file oplsModel.h.
◆ OPLSModel()
BALL::QSAR::OPLSModel::OPLSModel |
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const QSARData & |
q | ) |
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◆ ~OPLSModel()
BALL::QSAR::OPLSModel::~OPLSModel |
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◆ getNoOrthoComponents()
int BALL::QSAR::OPLSModel::getNoOrthoComponents |
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◆ getParameters()
vector< double > BALL::QSAR::OPLSModel::getParameters |
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const |
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virtual |
◆ getTOrtho()
const Eigen::MatrixXd * BALL::QSAR::OPLSModel::getTOrtho |
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◆ getWOrtho()
const Eigen::MatrixXd * BALL::QSAR::OPLSModel::getWOrtho |
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◆ optimizeParameters()
bool BALL::QSAR::OPLSModel::optimizeParameters |
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int |
k, |
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int |
no_steps |
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) |
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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 |
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int |
d | ) |
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◆ setParameters()
void BALL::QSAR::OPLSModel::setParameters |
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vector< double > & |
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sets the model parameters according to the given values.
Reimplemented from BALL::QSAR::Model.
◆ train()
void BALL::QSAR::OPLSModel::train |
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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.