Chemical Data Processing Library C++ API - Version 1.1.1
ReactionCenterStatus.hpp
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1 /*
2  * ReactionCenterStatus.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_REACTIONCENTERSTATUS_HPP
30 #define CDPL_CHEM_REACTIONCENTERSTATUS_HPP
31 
32 
33 namespace CDPL
34 {
35 
36  namespace Chem
37  {
38 
46  namespace ReactionCenterStatus
47  {
48 
52  const unsigned int NONE = 0;
53 
58  const unsigned int NO_CENTER = 0x1;
59 
63  const unsigned int IS_CENTER = 0x2;
64 
68  const unsigned int BOND_MADE = 0x4;
69 
73  const unsigned int BOND_BROKEN = 0x8;
74 
78  const unsigned int BOND_ORDER_CHANGE = 0x10;
79 
83  const unsigned int NO_CHANGE = 0x20;
84 
88  const unsigned int STEREO_INVERSION = 0x40;
89 
93  const unsigned int STEREO_RETENTION = 0x80;
94 
98  const unsigned int EXACT_CHANGE = 0x80;
99  } // namespace ReactionCenterStatus
100  } // namespace Chem
101 } // namespace CDPL
102 
103 #endif // CDPL_CHEM_REACTIONCENTERSTATUS_HPP
CDPL::Chem::ReactionCenterStatus::NONE
const unsigned int NONE
Specifies that the atom or bond is not part of the reaction center.
Definition: ReactionCenterStatus.hpp:52
CDPL::Chem::ReactionCenterStatus::EXACT_CHANGE
const unsigned int EXACT_CHANGE
Specifies that the change of the atom is exactly as specified.
Definition: ReactionCenterStatus.hpp:98
CDPL::Chem::ReactionCenterStatus::BOND_MADE
const unsigned int BOND_MADE
Specifies that the bond is made by the reaction.
Definition: ReactionCenterStatus.hpp:68
CDPL::Chem::ReactionCenterStatus::STEREO_RETENTION
const unsigned int STEREO_RETENTION
Specifies that the configuration of the atom is retained in the reaction.
Definition: ReactionCenterStatus.hpp:93
CDPL::Chem::ReactionCenterStatus::STEREO_INVERSION
const unsigned int STEREO_INVERSION
Specifies that the configuration of the atom is inverted by the reaction.
Definition: ReactionCenterStatus.hpp:88
CDPL::Chem::ReactionCenterStatus::IS_CENTER
const unsigned int IS_CENTER
Specifies that the bond is part of the reaction center.
Definition: ReactionCenterStatus.hpp:63
CDPL::Chem::ReactionCenterStatus::NO_CHANGE
const unsigned int NO_CHANGE
Specifies that the bond is left unaltered by the reaction.
Definition: ReactionCenterStatus.hpp:83
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::ReactionCenterStatus::BOND_ORDER_CHANGE
const unsigned int BOND_ORDER_CHANGE
Specifies that the bond order is changed by the reaction.
Definition: ReactionCenterStatus.hpp:78
CDPL::Chem::ReactionCenterStatus::NO_CENTER
const unsigned int NO_CENTER
Specifies for bonds in a reaction substructure search query that matching target bonds must not be pa...
Definition: ReactionCenterStatus.hpp:58
CDPL::Chem::ReactionCenterStatus::BOND_BROKEN
const unsigned int BOND_BROKEN
Specifies that the bond is broken by the reaction.
Definition: ReactionCenterStatus.hpp:73