BALL
1.5.0
include
BALL
QSAR
regressionModel.h
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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//
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#ifndef BALL_QSAR_REGRESSIONMODEL_H
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#define BALL_QSAR_REGRESSIONMODEL_H
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#include <
BALL/QSAR/Model.h
>
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#include <
BALL/QSAR/regressionValidation.h
>
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#include <fstream>
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namespace
BALL
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{
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class
Rescoring;
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namespace
QSAR
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{
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class
BALL_EXPORT
RegressionModel
:
public
Model
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{
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public
:
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RegressionModel
(
const
QSARData
& q);
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~
RegressionModel
();
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EIGEN_MAKE_ALIGNED_OPERATOR_NEW
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virtual
void
operator=(
const
RegressionModel
& m);
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RegressionValidation
*
validation
;
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const
Eigen::MatrixXd* getTrainingResult()
const
;
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virtual
void
saveToFile(
string
filename);
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virtual
void
readFromFile(
string
filename);
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void
show();
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protected
:
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Eigen::MatrixXd
training_result_
;
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// RowVector holding the regression constants (one value for each feature)
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Eigen::RowVectorXd
offsets_
;
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virtual
void
calculateOffsets() = 0;
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void
readDescriptorInformationFromFile(std::ifstream& in,
int
no_descriptors,
bool
transformation,
int
no_coefficients);
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void
saveDescriptorInformationToFile(std::ofstream& out);
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friend
class
RegressionValidation
;
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friend
class
Rescoring
;
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};
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}
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}
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#endif // BALL_QSAR_REGRESSIONMODEL_H
BALL::QSAR::RegressionModel::offsets_
Eigen::RowVectorXd offsets_
Definition:
regressionModel.h:70
BALL::QSAR::Model
Definition:
Model.h:34
BALL::Rescoring
Definition:
rescoring.h:17
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
regressionValidation.h
Model.h
BALL
Definition:
constants.h:12
BALL::QSAR::RegressionModel::training_result_
Eigen::MatrixXd training_result_
Definition:
regressionModel.h:67
BALL::QSAR::QSARData
Definition:
QSARData.h:55
BALL::QSAR::RegressionValidation
Definition:
regressionValidation.h:23
BALL::QSAR::RegressionModel
Definition:
regressionModel.h:20
BALL::QSAR::RegressionModel::validation
RegressionValidation * validation
Definition:
regressionModel.h:42
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