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::KNNModel | virtual |
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::KNNModel | 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 | |
KNNModel(const QSARData &q, int k=3) | BALL::QSAR::KNNModel | |
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 k, int no_steps) | BALL::QSAR::KNNModel | 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::KNNModel | 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 | |