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 #ifndef DATA3DDESCRIPTORS_2017
34 #define DATA3DDESCRIPTORS_2017
35
36 class Data3Ddescriptors {
37 private:
38 static double mw[110];
39 static double vdW[110];
40 static double neg[110];
41 static double pol[110];
42 static double ionpol[110];
43 static double rcov[110];
44
45 public:
46 Data3Ddescriptors();
47 double* getMW();
48 double* getVDW();
49 double* getNEG();
50 double* getPOL();
51 double* getIonPOL();
52 double* getRCOV();
53 };
54 #endif
Data3Ddescriptors::getRCOV
double * getRCOV()
Data3Ddescriptors::getPOL
double * getPOL()
Data3Ddescriptors::getIonPOL
double * getIonPOL()
Data3Ddescriptors
Definition: Data3Ddescriptors.h:36
Data3Ddescriptors::getMW
double * getMW()
Data3Ddescriptors::Data3Ddescriptors
Data3Ddescriptors()
Data3Ddescriptors::getNEG
double * getNEG()
Data3Ddescriptors::getVDW
double * getVDW()