#include <BALL/QSAR/plsModel.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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Definition at line 28 of file plsModel.h.
◆ PLSModel()
BALL::QSAR::PLSModel::PLSModel |
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const QSARData & |
q | ) |
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constructur
- Parameters
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q | QSAR-wrapper object, from which the data for this model should be taken |
◆ ~PLSModel()
BALL::QSAR::PLSModel::~PLSModel |
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◆ getNoComponents()
int BALL::QSAR::PLSModel::getNoComponents |
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get the number of PLS components
◆ getParameters()
vector<double> BALL::QSAR::PLSModel::getParameters |
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const |
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◆ getU()
const Eigen::MatrixXd* BALL::QSAR::PLSModel::getU |
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returns a pointer to the PLS Y-scores matrix U
◆ optimizeParameters()
virtual bool BALL::QSAR::PLSModel::optimizeParameters |
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int |
k, |
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int |
no_steps |
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) |
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◆ setNoComponents()
void BALL::QSAR::PLSModel::setNoComponents |
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int |
no | ) |
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set the number of PLS components to create
◆ setParameters()
void BALL::QSAR::PLSModel::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()
virtual void BALL::QSAR::PLSModel::train |
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Starts partial least squares regression.
In order to find the optimal number of latente variables for the current data of this model, run findNoLatenteVariables() first.
Implements BALL::QSAR::Model.
Reimplemented in BALL::QSAR::OPLSModel.
◆ no_components_
int BALL::QSAR::PLSModel::no_components_ |
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protected |
◆ U_
Eigen::MatrixXd BALL::QSAR::PLSModel::U_ |
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protected |