| addLambda(Matrix< double > &matrix, double &lambda) | BALL::QSAR::Model | protected |
| backTransformPrediction(Vector< double > &pred) | BALL::QSAR::Model | protected |
| calculateOffsets() | BALL::QSAR::LinearModel | protectedvirtual |
| calculateStdErr() | BALL::QSAR::Model | inlinevirtual |
| copyData(const Model &m) | BALL::QSAR::Model | |
| copyDescriptorIDs(const Model &m) | BALL::QSAR::Model | |
| data | BALL::QSAR::Model | |
| default_no_opt_steps_ | BALL::QSAR::Model | protected |
| deleteDescriptorIDs() | BALL::QSAR::Model | |
| descriptor_IDs_ | BALL::QSAR::Model | protected |
| descriptor_matrix_ | BALL::QSAR::Model | protected |
| descriptor_names_ | BALL::QSAR::Model | protected |
| descriptor_transformations_ | BALL::QSAR::Model | protected |
| getDescriptorIDs() | BALL::QSAR::Model | |
| getDescriptorMatrix() | BALL::QSAR::Model | |
| getDescriptorNames() | BALL::QSAR::Model | |
| getLatentVariables() | BALL::QSAR::LatentVariableModel | |
| getLoadings() | BALL::QSAR::LatentVariableModel | |
| getNoComponents() | BALL::QSAR::PLSModel | |
| getNoOrthoComponents() | BALL::QSAR::OPLSModel | |
| getParameters() const | BALL::QSAR::OPLSModel | virtual |
| getSubstanceNames() | BALL::QSAR::Model | |
| getSubstanceVector(const vector< double > &substance, bool transform) | BALL::QSAR::Model | protected |
| getSubstanceVector(const Vector< double > &substance, bool transform) | BALL::QSAR::Model | protected |
| getTOrtho() | BALL::QSAR::OPLSModel | |
| getTrainingResult() const | BALL::QSAR::RegressionModel | |
| getType() | BALL::QSAR::Model | |
| getU() | BALL::QSAR::PLSModel | |
| getUnnormalizedFeatureValue(int compound, int feature, double &return_value) | BALL::QSAR::Model | |
| getUnnormalizedResponseValue(int compound, int response, double &return_value) | BALL::QSAR::Model | |
| getWeights() | BALL::QSAR::LatentVariableModel | |
| getWOrtho() | BALL::QSAR::OPLSModel | |
| getY() | BALL::QSAR::Model | |
| latent_variables_ | BALL::QSAR::LatentVariableModel | protected |
| LatentVariableModel() | BALL::QSAR::LatentVariableModel | |
| LinearModel(const QSARData &q) | BALL::QSAR::LinearModel | |
| loadings_ | BALL::QSAR::LatentVariableModel | protected |
| Model(const QSARData &q) | BALL::QSAR::Model | |
| model_val | BALL::QSAR::Model | |
| no_components_ | BALL::QSAR::PLSModel | protected |
| no_ortho_components_ | BALL::QSAR::OPLSModel | private |
| offsets_ | BALL::QSAR::RegressionModel | protected |
| operator=(const LinearModel &m) | BALL::QSAR::LinearModel | virtual |
| BALL::QSAR::RegressionModel::operator=(const RegressionModel &m) | BALL::QSAR::RegressionModel | virtual |
| BALL::QSAR::Model::operator=(const Model &m) | BALL::QSAR::Model | virtual |
| OPLSModel(const QSARData &q) | BALL::QSAR::OPLSModel | |
| optimizeParameters(int k, int no_steps) | BALL::QSAR::OPLSModel | virtual |
| BALL::QSAR::LinearModel::optimizeParameters(int k) | BALL::QSAR::Model | |
| PLSModel(const QSARData &q) | BALL::QSAR::PLSModel | |
| predict(const vector< double > &substance, bool transform=1) | BALL::QSAR::LinearModel | virtual |
| readDescriptorInformation() | BALL::QSAR::Model | protected |
| readDescriptorInformationFromFile(std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients) | BALL::QSAR::RegressionModel | protected |
| BALL::QSAR::Model::readDescriptorInformationFromFile(std::ifstream &in, int no_descriptors, bool transformation) | BALL::QSAR::Model | protectedvirtual |
| readFromFile(string filename) | BALL::QSAR::RegressionModel | virtual |
| readMatrix(Matrix< double > &mat, std::ifstream &in, uint lines, uint col) | BALL::QSAR::Model | protected |
| readModelParametersFromFile(std::ifstream &in) | BALL::QSAR::Model | protected |
| readResponseTransformationFromFile(std::ifstream &in, int no_y) | BALL::QSAR::Model | protected |
| readTrainingData() | BALL::QSAR::Model | |
| readVector(Vector< double > &vec, std::ifstream &in, uint no_cells, bool column_vector) | BALL::QSAR::Model | protected |
| RegressionModel(const QSARData &q) | BALL::QSAR::RegressionModel | |
| saveDescriptorInformationToFile(std::ofstream &out) | BALL::QSAR::RegressionModel | protectedvirtual |
| saveModelParametersToFile(std::ofstream &out) | BALL::QSAR::Model | protected |
| saveResponseTransformationToFile(std::ofstream &out) | BALL::QSAR::Model | protected |
| saveToFile(string filename) | BALL::QSAR::RegressionModel | virtual |
| setDataSource(const QSARData *q) | BALL::QSAR::Model | |
| setDescriptorIDs(const std::multiset< unsigned int > &sl) | BALL::QSAR::Model | |
| setNoComponents(int no) | BALL::QSAR::PLSModel | |
| setNoOrthoComponents(int d) | BALL::QSAR::OPLSModel | |
| setParameters(vector< double > &v) | BALL::QSAR::OPLSModel | virtual |
| show() | BALL::QSAR::RegressionModel | |
| substance_names_ | BALL::QSAR::Model | protected |
| T_ortho_ | BALL::QSAR::OPLSModel | private |
| train() | BALL::QSAR::OPLSModel | virtual |
| training_result_ | BALL::QSAR::RegressionModel | protected |
| type_ | BALL::QSAR::Model | protected |
| U_ | BALL::QSAR::PLSModel | protected |
| validation | BALL::QSAR::RegressionModel | |
| W_ortho_ | BALL::QSAR::OPLSModel | private |
| weights_ | BALL::QSAR::LatentVariableModel | protected |
| Y_ | BALL::QSAR::Model | protected |
| y_transformations_ | BALL::QSAR::Model | protected |
| ~LinearModel() | BALL::QSAR::LinearModel | |
| ~Model() | BALL::QSAR::Model | virtual |
| ~OPLSModel() | BALL::QSAR::OPLSModel | |
| ~PLSModel() | BALL::QSAR::PLSModel | |
| ~RegressionModel() | BALL::QSAR::RegressionModel | |
1.8.3.1