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Data3Ddescriptors.h
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//
// Copyright (c) 2016, Guillaume GODIN
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Institue of Cancer Research.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written
// permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
//
#include <RDGeneral/export.h>
#ifndef DATA3DDESCRIPTORS_2017
#define DATA3DDESCRIPTORS_2017
class RDKIT_DESCRIPTORS_EXPORT Data3Ddescriptors {
private:
static double mw[110];
static double vdW[110];
static double neg[110];
static double pol[110];
static double ionpol[110];
static double rcov[110];
public:
Data3Ddescriptors();
double *getMW();
double *getVDW();
double *getNEG();
double *getPOL();
double *getIonPOL();
double *getRCOV();
};
#endif
Data3Ddescriptors
Definition Data3Ddescriptors.h:37
Data3Ddescriptors::getIonPOL
double * getIonPOL()
Data3Ddescriptors::Data3Ddescriptors
Data3Ddescriptors()
Data3Ddescriptors::getRCOV
double * getRCOV()
Data3Ddescriptors::getPOL
double * getPOL()
Data3Ddescriptors::getVDW
double * getVDW()
Data3Ddescriptors::getMW
double * getMW()
Data3Ddescriptors::getNEG
double * getNEG()
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:105