| addLambda(Eigen::MatrixXd &matrix, double &lambda) | BALL::QSAR::Model | protected |
| ALLModel(const QSARData &q, double kw=4) | BALL::QSAR::ALLModel | |
| backTransformPrediction(Eigen::VectorXd &pred) | BALL::QSAR::Model | protected |
| calculateEuclDistanceMatrix(Eigen::MatrixXd &m1, Eigen::MatrixXd &m2, Eigen::MatrixXd &output) | BALL::QSAR::ALLModel | protected |
| calculateOffsets() | BALL::QSAR::NonLinearModel | inlineprotectedvirtual |
| calculateStdErr() | BALL::QSAR::Model | inlinevirtual |
| calculateWeights(Eigen::MatrixXd &dist, Eigen::VectorXd &w) | BALL::QSAR::ALLModel | protectedvirtual |
| calculateXX(Eigen::VectorXd &w, Eigen::MatrixXd &res) | BALL::QSAR::ALLModel | protected |
| calculateXY(Eigen::VectorXd &w, Eigen::MatrixXd &res) | BALL::QSAR::ALLModel | protected |
| 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 | |
| getDescriptorTransformations() | BALL::QSAR::Model | |
| getKw() | BALL::QSAR::ALLModel | |
| getParameters() const | BALL::QSAR::ALLModel | virtual |
| getSubstanceNames() | BALL::QSAR::Model | |
| getSubstanceVector(const vector< double > &substance, bool transform) | BALL::QSAR::Model | protected |
| getSubstanceVector(const Eigen::VectorXd &substance, bool transform) | BALL::QSAR::Model | protected |
| getTrainingResult() const | BALL::QSAR::RegressionModel | |
| getType() | BALL::QSAR::Model | |
| getUnnormalizedFeatureValue(int compound, int feature, double &return_value) | BALL::QSAR::Model | |
| getUnnormalizedResponseValue(int compound, int response, double &return_value) | BALL::QSAR::Model | |
| getY() | BALL::QSAR::Model | |
| getYTransformations() | BALL::QSAR::Model | |
| kw_ | BALL::QSAR::ALLModel | protected |
| lambda_ | BALL::QSAR::ALLModel | protected |
| Model(const QSARData &q) | BALL::QSAR::Model | |
| model_val | BALL::QSAR::Model | |
| NonLinearModel(const QSARData &q) | BALL::QSAR::NonLinearModel | |
| offsets_ | BALL::QSAR::RegressionModel | protected |
| operator=(const RegressionModel &m) | BALL::QSAR::RegressionModel | virtual |
| BALL::QSAR::Model::operator=(const Model &m) | BALL::QSAR::Model | virtual |
| optimizeParameters(int d, int no_steps) | BALL::QSAR::ALLModel | virtual |
| BALL::QSAR::NonLinearModel::optimizeParameters(int k) | BALL::QSAR::Model | |
| predict(const vector< double > &substance, bool transform=1) | BALL::QSAR::ALLModel | 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::ALLModel | virtual |
| readMatrix(Eigen::MatrixXd &mat, std::ifstream &in, unsigned int lines, unsigned int 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(Eigen::RowVectorXd &vec, std::ifstream &in, unsigned int 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::ALLModel | virtual |
| setDataSource(const QSARData *q) | BALL::QSAR::Model | |
| setDescriptorIDs(const std::multiset< unsigned int > &sl) | BALL::QSAR::Model | |
| setKw(double kw) | BALL::QSAR::ALLModel | |
| setParameters(vector< double > &v) | BALL::QSAR::ALLModel | virtual |
| show() | BALL::QSAR::RegressionModel | |
| substance_names_ | BALL::QSAR::Model | protected |
| train() | BALL::QSAR::ALLModel | inlinevirtual |
| training_result_ | BALL::QSAR::RegressionModel | protected |
| type_ | BALL::QSAR::Model | protected |
| validation | BALL::QSAR::RegressionModel | |
| Y_ | BALL::QSAR::Model | protected |
| y_transformations_ | BALL::QSAR::Model | protected |
| ~ALLModel() | BALL::QSAR::ALLModel | |
| ~Model() | BALL::QSAR::Model | virtual |
| ~NonLinearModel() | BALL::QSAR::NonLinearModel | |
| ~RegressionModel() | BALL::QSAR::RegressionModel | |
1.8.7