BALL
1.5.0
include
BALL
QSAR
gpModel.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_GPMODEL_H
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#define BALL_QSAR_GPMODEL_H
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#ifndef BALL_QSAR_KERNELMODEL_H
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#include <
BALL/QSAR/kernelModel.h
>
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#endif
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#ifndef BALL_QSAR_NONLINEARMODEL_H
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#include <
BALL/QSAR/nonlinearModel.h
>
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#endif
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namespace
BALL
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{
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namespace
QSAR
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{
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class
BALL_EXPORT
GPModel
:
public
KernelModel
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{
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public
:
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GPModel
(
const
QSARData
& q,
int
k_type,
double
p1,
double
p2=-1);
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GPModel
(
const
QSARData
& q, Eigen::VectorXd& w);
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GPModel
(
const
QSARData
& q,
String
s1,
String
s2);
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GPModel
(
const
QSARData
& q,
const
LinearModel
& lm,
int
column);
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~
GPModel
();
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EIGEN_MAKE_ALIGNED_OPERATOR_NEW
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void
train();
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Eigen::VectorXd predict(
const
vector<double>& substance,
bool
transform=1);
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double
calculateStdErr();
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void
setParameters(vector<double>& v);
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vector<double> getParameters()
const
;
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private
:
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Eigen::MatrixXd L_;
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Eigen::VectorXd input_;
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Eigen::RowVectorXd K_t_;
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double
lambda_;
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};
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}
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}
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#endif // GPMODEL
nonlinearModel.h
BALL::QSAR::KernelModel
Definition:
kernelModel.h:27
BALL::QSAR::QSARData
Definition:
QSARData.h:55
BALL::QSAR::GPModel
Definition:
gpModel.h:21
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::String
Definition:
string.h:56
BALL::QSAR::LinearModel
Definition:
linearModel.h:17
BALL
Definition:
constants.h:12
kernelModel.h
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