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
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// https://en.wikipedia.org/wiki/Molecular_descriptor
33//
34// Created by Guillaume Godin 2016
35
36#include <RDGeneral/export.h>
37#ifndef GETAWAYRDKIT_H_SEPT2016
38#define GETAWAYRDKIT_H_SEPT2016
39
40#ifdef RDK_BUILD_DESCRIPTORS3D
41namespace RDKit {
42class ROMol;
43namespace Descriptors {
44const std::string GETAWAYVersion = "1.0.0";
45 RDKIT_DESCRIPTORS_EXPORT void GETAWAY(
46 const ROMol &, std::vector<double> &res, int confId = -1,
47 unsigned int precision = 2, const std::string &customAtomPropName = "");
48} // namespace Descriptors
49} // namespace RDKit
50#endif
51#endif
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113
RDKit::Descriptors
Definition AtomFeat.h:30
RDKit
Std stuff.
Definition Abbreviations.h:19