Chemical Data Processing Library C++ API - Version 1.1.1
CIPDescriptor.hpp
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1 /*
2  * CIPDescriptor.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CHEM_CIPDESCRIPTOR_HPP
30 #define CDPL_CHEM_CIPDESCRIPTOR_HPP
31 
32 
33 namespace CDPL
34 {
35 
36  namespace Chem
37  {
38 
44  namespace CIPDescriptor
45  {
46 
50  const unsigned int UNDEF = 0;
51 
56  const unsigned int NONE = 1;
57 
61  const unsigned int NS = 2;
62 
66  const unsigned int R = 3;
67 
71  const unsigned int S = 4;
72 
76  const unsigned int r = 5;
77 
81  const unsigned int s = 6;
82 
86  const unsigned int seqTrans = 7;
87 
91  const unsigned int seqCis = 8;
92 
96  const unsigned int E = 9;
97 
101  const unsigned int Z = 10;
102 
106  const unsigned int M = 11;
107 
111  const unsigned int P = 12;
112 
116  const unsigned int m = 13;
117 
121  const unsigned int p = 14;
122  } // namespace CIPDescriptor
123  } // namespace Chem
124 } // namespace CDPL
125 
126 #endif // CDPL_CHEM_CIPDESCRIPTOR_HPP
CDPL::Chem::CIPDescriptor::UNDEF
const unsigned int UNDEF
Specifies that the configuration of the stereocenter (if any) is completely undefined.
Definition: CIPDescriptor.hpp:50
CDPL::Chem::CIPDescriptor::NONE
const unsigned int NONE
Specifies that the atom/bond is not a stereogenic center and thus cannot be assigned a configuration.
Definition: CIPDescriptor.hpp:56
CDPL::Chem::CIPDescriptor::p
const unsigned int p
Specifies that the stereocenter has p configuration.
Definition: CIPDescriptor.hpp:121
CDPL::Chem::CIPDescriptor::S
const unsigned int S
Specifies that the stereocenter has S configuration.
Definition: CIPDescriptor.hpp:71
CDPL::Chem::CIPDescriptor::E
const unsigned int E
Specifies that the stereocenter has E configuration.
Definition: CIPDescriptor.hpp:96
CDPL::Chem::CIPDescriptor::NS
const unsigned int NS
Specifies that the atom/bond is a stereogenic center but has no specified configuration.
Definition: CIPDescriptor.hpp:61
CDPL::Chem::CIPDescriptor::M
const unsigned int M
Specifies that the stereocenter has M configuration.
Definition: CIPDescriptor.hpp:106
CDPL::Chem::CIPDescriptor::seqCis
const unsigned int seqCis
Specifies that the stereocenter has seqCis configuration.
Definition: CIPDescriptor.hpp:91
CDPL::Chem::CIPDescriptor::R
const unsigned int R
Specifies that the stereocenter has R configuration.
Definition: CIPDescriptor.hpp:66
CDPL::Chem::CIPDescriptor::m
const unsigned int m
Specifies that the stereocenter has m configuration.
Definition: CIPDescriptor.hpp:116
CDPL::Chem::CIPDescriptor::s
const unsigned int s
Specifies that the stereocenter has s configuration.
Definition: CIPDescriptor.hpp:81
CDPL::Chem::CIPDescriptor::r
const unsigned int r
Specifies that the stereocenter has r configuration.
Definition: CIPDescriptor.hpp:76
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::CIPDescriptor::seqTrans
const unsigned int seqTrans
Specifies that the stereocenter has seqTrans configuration.
Definition: CIPDescriptor.hpp:86
CDPL::Chem::CIPDescriptor::Z
const unsigned int Z
Specifies that the stereocenter has Z configuration.
Definition: CIPDescriptor.hpp:101
CDPL::Chem::CIPDescriptor::P
const unsigned int P
Specifies that the stereocenter has P configuration.
Definition: CIPDescriptor.hpp:111