Loading...
Searching...
No Matches
BALL::QSAR::ALLModel Member List

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

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 | inline protected virtual
calculateStdErr() | BALL::QSAR::Model | inline virtual
calculateWeights(Eigen::MatrixXd &dist, Eigen::VectorXd &w) | BALL::QSAR::ALLModel | protected 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::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 | protected virtual
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 | protected virtual
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 | inline virtual
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 |