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featureSelection.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_QSAR_FEATURESELECTION_H
#define BALL_QSAR_FEATURESELECTION_H
#ifndef BALL_QSAR_MODEL_H
#include <BALL/QSAR/Model.h>
#endif
#ifndef BALL_QSAR_KERNELMODEL_H
#include <BALL/QSAR/kernelModel.h>
#endif
#ifndef BALL_QSAR_LINEARMODEL_H
#include <BALL/QSAR/linearModel.h>
#endif
#include <set>
namespace BALL
{
namespace QSAR
{
class BALL_EXPORT FeatureSelection
{
public:
FeatureSelection(Model& m);
FeatureSelection(KernelModel& m);
~FeatureSelection();
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
void setModel(Model& m);
void setModel(KernelModel& km);
void forwardSelection(int k=4, bool optPar=0);
void backwardSelection(int k=4, bool optPar=0);
void stepwiseSelection(int k=4, bool optPar=0);
void twinScan(int k, bool optPar=0);
void implicitSelection(LinearModel& lm, int act=1, double d=1);
void removeHighlyCorrelatedFeatures(double& cor_threshold);
void removeLowResponseCorrelation(double& min_correlation);
void removeEmptyDescriptors();
void selectStat(int s);
void setQualityIncreaseCutoff(double& d);
private:
void updateWeights(std::multiset<unsigned int>& oldDescIDs, std::multiset<unsigned int>& newDescIDs, Eigen::VectorXd& oldWeights);
std::multiset<unsigned int>* findIrrelevantDescriptors();
Model* model_;
Eigen::VectorXd* weights_;
void forward(bool stepwise, int k, bool optPar);
double quality_increase_cutoff_;
};
}
}
#endif // FEATURESEL
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
Model.h
BALL::QSAR::FeatureSelection::stepwiseSelection
void stepwiseSelection(int k=4, bool optPar=0)
BALL::QSAR::FeatureSelection::backwardSelection
void backwardSelection(int k=4, bool optPar=0)
BALL::QSAR::FeatureSelection::removeEmptyDescriptors
void removeEmptyDescriptors()
BALL::QSAR::FeatureSelection::removeHighlyCorrelatedFeatures
void removeHighlyCorrelatedFeatures(double &cor_threshold)
BALL::QSAR::FeatureSelection::selectStat
void selectStat(int s)
BALL::QSAR::FeatureSelection::forwardSelection
void forwardSelection(int k=4, bool optPar=0)
BALL::QSAR::FeatureSelection::FeatureSelection
FeatureSelection(Model &m)
BALL::QSAR::FeatureSelection::setModel
void setModel(Model &m)
BALL::QSAR::FeatureSelection::FeatureSelection
FeatureSelection(KernelModel &m)
BALL::QSAR::FeatureSelection::implicitSelection
void implicitSelection(LinearModel &lm, int act=1, double d=1)
BALL::QSAR::FeatureSelection::twinScan
void twinScan(int k, bool optPar=0)
BALL::QSAR::FeatureSelection::removeLowResponseCorrelation
void removeLowResponseCorrelation(double &min_correlation)
BALL::QSAR::FeatureSelection::setQualityIncreaseCutoff
void setQualityIncreaseCutoff(double &d)
BALL::QSAR::FeatureSelection::~FeatureSelection
~FeatureSelection()
BALL::QSAR::FeatureSelection::setModel
void setModel(KernelModel &km)
BALL::QSAR::KernelModel
Definition kernelModel.h:28
BALL::QSAR::LinearModel
Definition linearModel.h:18
BALL::QSAR::Model
Definition Model.h:35
kernelModel.h
linearModel.h
BALL::QSAR
Definition allModel.h:17
BALL
Definition constants.h:13