RDKit
Open-source cheminformatics and machine learning.
WHIM.h
Go to the documentation of this file.
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 //
32 //
33 // Created by Guillaume GODIN
34 
35 #ifndef WHIMRDKIT_H_SEPT2016
36 #define WHIMRDKIT_H_SEPT2016
37 
38 #ifdef RDK_BUILD_DESCRIPTORS3D
39 namespace RDKit {
40  class ROMol;
41  namespace Descriptors {
42  const std::string WHIMVersion = "1.0.0";
43  void WHIM(const ROMol&, std::vector<double> &res, int confId=-1, double th=0.001);
44  }
45 }
46 #endif
47 #endif
Std stuff.
Definition: Atom.h:29