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BALL::QSAR::Model Member List

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

addLambda(Eigen::MatrixXd &matrix, double &lambda) | BALL::QSAR::Model | protected
backTransformPrediction(Eigen::VectorXd &pred) | BALL::QSAR::Model | protected
calculateStdErr() | BALL::QSAR::Model | inline virtual
ClassificationValidation class | BALL::QSAR::Model | friend
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
FeatureSelection class | BALL::QSAR::Model | friend
getDescriptorIDs() | BALL::QSAR::Model |
getDescriptorMatrix() | BALL::QSAR::Model |
getDescriptorNames() | BALL::QSAR::Model |
getDescriptorTransformations() | BALL::QSAR::Model |
getParameters() const | BALL::QSAR::Model | 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
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 |
KPCRModel class | BALL::QSAR::Model | friend
Model(const QSARData &q) | BALL::QSAR::Model |
model_val | BALL::QSAR::Model |
operator=(const Model &m) | BALL::QSAR::Model | virtual
optimizeParameters(int, int) | BALL::QSAR::Model | inline virtual
optimizeParameters(int k) | BALL::QSAR::Model |
PCRModel class | BALL::QSAR::Model | friend
predict(const vector< double > &substance, bool transform)=0 | BALL::QSAR::Model | pure virtual
readDescriptorInformation() | BALL::QSAR::Model | protected
readDescriptorInformationFromFile(std::ifstream &in, int no_descriptors, bool transformation) | BALL::QSAR::Model | protected virtual
readFromFile(string filename)=0 | BALL::QSAR::Model | pure 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
RegressionValidation class | BALL::QSAR::Model | friend
saveDescriptorInformationToFile(std::ofstream &out) | BALL::QSAR::Model | protected virtual
saveModelParametersToFile(std::ofstream &out) | BALL::QSAR::Model | protected
saveResponseTransformationToFile(std::ofstream &out) | BALL::QSAR::Model | protected
saveToFile(string filename)=0 | BALL::QSAR::Model | pure virtual
setDataSource(const QSARData *q) | BALL::QSAR::Model |
setDescriptorIDs(const std::multiset< unsigned int > &sl) | BALL::QSAR::Model |
setParameters(vector< double > &) | BALL::QSAR::Model | inline virtual
substance_names_ | BALL::QSAR::Model | protected
train()=0 | BALL::QSAR::Model | pure virtual
type_ | BALL::QSAR::Model | protected
Validation class | BALL::QSAR::Model | friend
Y_ | BALL::QSAR::Model | protected
y_transformations_ | BALL::QSAR::Model | protected
~Model() | BALL::QSAR::Model | virtual