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include
BALL
QSAR
validation.h
Go to the documentation of this file.
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/* validation.h
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*
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* Copyright (C) 2009 Marcel Schumann
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*
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* This file is part of QuEasy -- A Toolbox for Automated QSAR Model
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* Construction and Validation.
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* QuEasy is free software; you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation; either version 3 of the License, or (at
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* your option) any later version.
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*
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* QuEasy is distributed in the hope that it will be useful, but
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* WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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* General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program; if not, see <http://www.gnu.org/licenses/>.
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*/
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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 VALIDATION
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#define VALIDATION
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#ifndef QSARDATA
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#include <
BALL/QSAR/QSARData.h
>
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#endif
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#include <gsl/gsl_randist.h>
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#include <gsl/gsl_cdf.h>
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#include <iterator>
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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
Model;
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class
BALL_EXPORT
Validation
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{
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public
:
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Validation
(
Model
* m);
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virtual
~
Validation
();
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virtual
void
crossValidation(
int
k
,
bool
restore=1) = 0;
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virtual
double
getCVRes() = 0;
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virtual
double
getFitRes() = 0;
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virtual
void
setCVRes(
double
d) = 0;
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const
Matrix<double>& getYRandResults()
const
;
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virtual
void
testInputData(
bool
transform=0) = 0;
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virtual
void
bootstrap(
int
k,
bool
restore=1) = 0;
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virtual
const
Matrix<double>& yRandomizationTest(
int
runs,
int
k) = 0;
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virtual
void
selectStat(
int
s) = 0;
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int
getStat()
const
;
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virtual
void
saveToFile(
string
filename)
const
= 0;
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virtual
void
readFromFile(
string
filename) = 0;
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protected
:
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void
setTrainingLine(
int
train_line,
int
current_line);
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void
setTestLine(
int
test_line,
int
current_line,
bool
back_transform=0);
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void
yRand();
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vector<vector<double> >
test_substances_
;
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Matrix<double>
test_Y_
;
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vector<string>
substances_names_
;
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Model
*
model_
;
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int
validation_statistic_
;
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Matrix<double>
yRand_results_
;
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};
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}
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}
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#endif // VALIDATION
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