RDKit: GETAWAY.h Source File

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GETAWAY.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 permission.
18 //
19 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
20 // "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
21 // LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
22 // A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
23 // OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
24 // SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
25 // LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
26 // DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
27 // THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
28 // (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
29 // OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
30 //
31 // https://en.wikipedia.org/wiki/Molecular_descriptor
32 //
33 // Created by Guillaume Godin 2016
34
35
36 #ifndef GETAWAYRDKIT_H_SEPT2016
37 #define GETAWAYRDKIT_H_SEPT2016
38
39 #ifdef RDK_BUILD_DESCRIPTORS3D
40 namespace RDKit {
41 class ROMol;
42 namespace Descriptors {
43 const std::string GETAWAYVersion = "1.0.0";
44 void GETAWAY(const ROMol&, std::vector<double> &res, int confId=-1, int precision=2);
45 }
46 }
47 #endif
48 #endif
RDKit
Std stuff.
Definition: Atom.h:29