RDKit
Open-source cheminformatics and machine learning.
CoulombMat.h
Go to the documentation of this file.
1 //
2 // Copyright (c) 2018, 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 //
16 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
17 // "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
18 // LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
19 // A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
20 // OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
21 // SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
22 // LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
23 // DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
24 // THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
25 // (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
26 // OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
27 
28 #ifndef CoulombMatRDKIT_H_MAY2018
29 #define CoulombMatRDKIT_H_MAY2018
30 
31 #ifdef RDK_BUILD_DESCRIPTORS3D
32 namespace RDKit {
33 class ROMol;
34 namespace Descriptors {
35 const std::string CoulombMatVersion = "1.0.0";
36 RDKIT_DESCRIPTORS_EXPORT void CoulombMat(const ROMol &mol,
37  std::vector<std::vector<double>> &res,
38  int confId = -1);
39 } // namespace Descriptors
40 } // namespace RDKit
41 #endif
42 #endif
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:105
Std stuff.
Definition: Abbreviations.h:19