BALL  1.4.79
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BALL::QSAR::KNNModel Member List

This is the complete list of members for BALL::QSAR::KNNModel, including all inherited members.

addLambda(Eigen::MatrixXd &matrix, double &lambda)BALL::QSAR::Modelprotected
ALLModel(const QSARData &q, double kw=4)BALL::QSAR::ALLModel
backTransformPrediction(Eigen::VectorXd &pred)BALL::QSAR::Modelprotected
calculateEuclDistanceMatrix(Eigen::MatrixXd &m1, Eigen::MatrixXd &m2, Eigen::MatrixXd &output)BALL::QSAR::ALLModelprotected
calculateOffsets()BALL::QSAR::NonLinearModelinlineprotectedvirtual
calculateStdErr()BALL::QSAR::Modelinlinevirtual
calculateWeights(Eigen::MatrixXd &dist, Eigen::VectorXd &w)BALL::QSAR::KNNModelvirtual
calculateXX(Eigen::VectorXd &w, Eigen::MatrixXd &res)BALL::QSAR::ALLModelprotected
calculateXY(Eigen::VectorXd &w, Eigen::MatrixXd &res)BALL::QSAR::ALLModelprotected
copyData(const Model &m)BALL::QSAR::Model
copyDescriptorIDs(const Model &m)BALL::QSAR::Model
dataBALL::QSAR::Model
default_no_opt_steps_BALL::QSAR::Modelprotected
deleteDescriptorIDs()BALL::QSAR::Model
descriptor_IDs_BALL::QSAR::Modelprotected
descriptor_matrix_BALL::QSAR::Modelprotected
descriptor_names_BALL::QSAR::Modelprotected
descriptor_transformations_BALL::QSAR::Modelprotected
getDescriptorIDs()BALL::QSAR::Model
getDescriptorMatrix()BALL::QSAR::Model
getDescriptorNames()BALL::QSAR::Model
getDescriptorTransformations()BALL::QSAR::Model
getKw()BALL::QSAR::ALLModel
getParameters() const BALL::QSAR::KNNModelvirtual
getSubstanceNames()BALL::QSAR::Model
getSubstanceVector(const vector< double > &substance, bool transform)BALL::QSAR::Modelprotected
getSubstanceVector(const Eigen::VectorXd &substance, bool transform)BALL::QSAR::Modelprotected
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::ALLModelprotected
lambda_BALL::QSAR::ALLModelprotected
Model(const QSARData &q)BALL::QSAR::Model
model_valBALL::QSAR::Model
NonLinearModel(const QSARData &q)BALL::QSAR::NonLinearModel
offsets_BALL::QSAR::RegressionModelprotected
operator=(const RegressionModel &m)BALL::QSAR::RegressionModelvirtual
BALL::QSAR::Model::operator=(const Model &m)BALL::QSAR::Modelvirtual
optimizeParameters(int k, int no_steps)BALL::QSAR::KNNModelvirtual
BALL::QSAR::NonLinearModel::optimizeParameters(int k)BALL::QSAR::Model
predict(const vector< double > &substance, bool transform=1)BALL::QSAR::ALLModelvirtual
readDescriptorInformation()BALL::QSAR::Modelprotected
readDescriptorInformationFromFile(std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients)BALL::QSAR::RegressionModelprotected
BALL::QSAR::Model::readDescriptorInformationFromFile(std::ifstream &in, int no_descriptors, bool transformation)BALL::QSAR::Modelprotectedvirtual
readFromFile(string filename)BALL::QSAR::ALLModelvirtual
readMatrix(Eigen::MatrixXd &mat, std::ifstream &in, unsigned int lines, unsigned int col)BALL::QSAR::Modelprotected
readModelParametersFromFile(std::ifstream &in)BALL::QSAR::Modelprotected
readResponseTransformationFromFile(std::ifstream &in, int no_y)BALL::QSAR::Modelprotected
readTrainingData()BALL::QSAR::Model
readVector(Eigen::RowVectorXd &vec, std::ifstream &in, unsigned int no_cells, bool column_vector)BALL::QSAR::Modelprotected
RegressionModel(const QSARData &q)BALL::QSAR::RegressionModel
saveDescriptorInformationToFile(std::ofstream &out)BALL::QSAR::RegressionModelprotectedvirtual
saveModelParametersToFile(std::ofstream &out)BALL::QSAR::Modelprotected
saveResponseTransformationToFile(std::ofstream &out)BALL::QSAR::Modelprotected
saveToFile(string filename)BALL::QSAR::ALLModelvirtual
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::KNNModelvirtual
show()BALL::QSAR::RegressionModel
substance_names_BALL::QSAR::Modelprotected
train()BALL::QSAR::ALLModelinlinevirtual
training_result_BALL::QSAR::RegressionModelprotected
type_BALL::QSAR::Modelprotected
validationBALL::QSAR::RegressionModel
Y_BALL::QSAR::Modelprotected
y_transformations_BALL::QSAR::Modelprotected
~ALLModel()BALL::QSAR::ALLModel
~Model()BALL::QSAR::Modelvirtual
~NonLinearModel()BALL::QSAR::NonLinearModel
~RegressionModel()BALL::QSAR::RegressionModel