RDKit: Data3Ddescriptors.h Source File

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Data3Ddescriptors.h
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1//
2// Copyright (c) 2016, Guillaume GODIN
3// All rights reserved.
4//
5// Redistribution and use in source and binary forms, with or without
6// modification, are permitted provided that the following conditions are
7// met:
8//
9// * Redistributions of source code must retain the above copyright
10// notice, this list of conditions and the following disclaimer.
11// * Redistributions in binary form must reproduce the above
12// copyright notice, this list of conditions and the following
13// disclaimer in the documentation and/or other materials provided
14// with the distribution.
15// * Neither the name of Institue of Cancer Research.
16// nor the names of its contributors may be used to endorse or promote
17// products derived from this software without specific prior written
18// permission.
19//
20// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
21// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
22// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
23// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
24// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
25// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
26// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
27// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
28// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
29// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
30// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
31//
32//
33#include <RDGeneral/export.h>
34#ifndef DATA3DDESCRIPTORS_2017
35#define DATA3DDESCRIPTORS_2017
36
37 class RDKIT_DESCRIPTORS_EXPORT Data3Ddescriptors {
38 private:
39 static double mw[110];
40 static double vdW[110];
41 static double neg[110];
42 static double pol[110];
43 static double ionpol[110];
44 static double rcov[110];
45
46 public:
47 Data3Ddescriptors();
48 double *getMW();
49 double *getVDW();
50 double *getNEG();
51 double *getPOL();
52 double *getIonPOL();
53 double *getRCOV();
54};
55#endif
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:113