RDKit: EEM.h Source File

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EEM.h
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1//
2// Copyright (c) 2017, Guillaume GODIN
3// "Copyright 2013-2016 Tomas Racek (tom@krab1k.net)"
4// All rights reserved.
5//
6// Redistribution and use in source and binary forms, with or without
7// modification, are permitted provided that the following conditions are
8// met:
9//
10// * Redistributions of source code must retain the above copyright
11// notice, this list of conditions and the following disclaimer.
12// * Redistributions in binary form must reproduce the above
13// copyright notice, this list of conditions and the following
14// disclaimer in the documentation and/or other materials provided
15// with the distribution.
16//
17// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
18// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
19// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
20// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
21// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
22// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
23// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
24// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
25// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
26// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
27// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
28
29#ifndef EEMRDKIT_H_SEPT2017
30#define EEMRDKIT_H_SEPT2017
31
32#ifdef RDK_BUILD_DESCRIPTORS3D
33namespace RDKit {
34class ROMol;
35namespace Descriptors {
36
37namespace {
38class EEM_arrays {
39 public:
40 unsigned int n;
41 unsigned int *Atomindex;
42 unsigned int *EEMatomtype;
43
44 EEM_arrays() = delete;
45 EEM_arrays(const EEM_arrays &) = delete;
46 void operator=(const EEM_arrays &) = delete;
47
48 EEM_arrays(const ROMol &mol, unsigned int n);
49 ~EEM_arrays();
50};
51} // namespace
52
53const std::string EEMVersion = "1.0.0";
54void RDKIT_DESCRIPTORS_EXPORT EEM(ROMol &mol, std::vector<double> &res,
55 int confId);
56} // namespace Descriptors
57} // namespace RDKit
58#endif
59#endif
RDKit::ROMol
Definition ROMol.h:199
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113
RDKit::Descriptors
Definition AtomFeat.h:30
RDKit
Std stuff.
Definition Abbreviations.h:19