RDKit: AUTOCORR2D.h Source File

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AUTOCORR2D.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//
34// Created by Guillaume GODIN, 2016
35
36#include <RDGeneral/export.h>
37#ifndef AUTOCORR2DRDKIT_H_SEPT2016
38#define AUTOCORR2DRDKIT_H_SEPT2016
39
40namespace RDKit {
41class ROMol;
42namespace Descriptors {
43 const std::string AUTOCORR2DVersion = "1.0.0";
44 RDKIT_DESCRIPTORS_EXPORT void AUTOCORR2D(
45 const ROMol &, std::vector<double> &res,
46 const std::string &customAtomPropName = "");
47} // namespace Descriptors
48} // namespace RDKit
49#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::Descriptors::AUTOCORR2DVersion
const std::string AUTOCORR2DVersion
Definition AUTOCORR2D.h:43
RDKit::Descriptors::AUTOCORR2D
RDKIT_DESCRIPTORS_EXPORT void AUTOCORR2D(const ROMol &, std::vector< double > &res, const std::string &customAtomPropName="")
RDKit
Std stuff.
Definition Abbreviations.h:19