Chemical Data Processing Library C++ API - Version 1.1.1
Chem/AtomPropertyFlag.hpp
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1 /*
2  * AtomPropertyFlag.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_ATOMPROPERTYFLAG_HPP
30 #define CDPL_CHEM_ATOMPROPERTYFLAG_HPP
31 
32 
33 namespace CDPL
34 {
35 
36  namespace Chem
37  {
38 
42  namespace AtomPropertyFlag
43  {
44 
48  const unsigned int NONE = 0x0;
49 
53  const unsigned int DEFAULT = 0x80000000;
54 
58  const unsigned int CIP_CONFIGURATION = 0x1;
59 
63  const unsigned int TYPE = 0x2;
64 
68  const unsigned int ISOTOPE = 0x4;
69 
73  const unsigned int FORMAL_CHARGE = 0x8;
74 
78  const unsigned int H_COUNT = 0x10;
79 
83  const unsigned int SYMBOL = 0x20;
84 
88  const unsigned int TOPOLOGY = 0x40;
89 
93  const unsigned int AROMATICITY = 0x80;
94 
98  const unsigned int CONFIGURATION = 0x100;
99 
103  const unsigned int ATOM_MAPPING_ID = 0x200;
104 
108  const unsigned int HEAVY_BOND_COUNT = 0x400;
109 
113  const unsigned int VALENCE = 0x800;
114 
118  const unsigned int EXPLICIT_BOND_COUNT = 0x1000;
119 
123  const unsigned int HYBRIDIZATION_STATE = 0x2000;
124  } // namespace AtomPropertyFlag
125  } // namespace Chem
126 } // namespace CDPL
127 
128 #endif // CDPL_CHEM_ATOMPROPERTYFLAG_HPP
CDPL::Chem::AtomPropertyFlag::FORMAL_CHARGE
const unsigned int FORMAL_CHARGE
Specifies the formal charge of an atom.
Definition: Chem/AtomPropertyFlag.hpp:73
CDPL::Chem::AtomPropertyFlag::ATOM_MAPPING_ID
const unsigned int ATOM_MAPPING_ID
Specifies the atom-mapping ID an atom in a reaction.
Definition: Chem/AtomPropertyFlag.hpp:103
CDPL::Chem::AtomPropertyFlag::SYMBOL
const unsigned int SYMBOL
Specifies the symbol of an atom's element.
Definition: Chem/AtomPropertyFlag.hpp:83
CDPL::Chem::AtomPropertyFlag::EXPLICIT_BOND_COUNT
const unsigned int EXPLICIT_BOND_COUNT
Specifies the explicit bond count of an atom.
Definition: Chem/AtomPropertyFlag.hpp:118
CDPL::Chem::AtomPropertyFlag::CONFIGURATION
const unsigned int CONFIGURATION
Specifies the configuration of a stereogenic atom.
Definition: Chem/AtomPropertyFlag.hpp:98
CDPL::Chem::AtomPropertyFlag::NONE
const unsigned int NONE
Represents an empty set of atom properties.
Definition: Chem/AtomPropertyFlag.hpp:48
CDPL::Chem::AtomPropertyFlag::VALENCE
const unsigned int VALENCE
Specifies the valence of an atom.
Definition: Chem/AtomPropertyFlag.hpp:113
CDPL::Chem::AtomPropertyFlag::DEFAULT
const unsigned int DEFAULT
Represents the default set of atom properties.
Definition: Chem/AtomPropertyFlag.hpp:53
CDPL::Chem::AtomPropertyFlag::TYPE
const unsigned int TYPE
Specifies the generic type or element of an atom.
Definition: Chem/AtomPropertyFlag.hpp:63
CDPL::Chem::AtomPropertyFlag::ISOTOPE
const unsigned int ISOTOPE
Specifies the isotopic mass of an atom.
Definition: Chem/AtomPropertyFlag.hpp:68
CDPL::Chem::AtomPropertyFlag::TOPOLOGY
const unsigned int TOPOLOGY
Specifies the ring/chain topology of an atom.
Definition: Chem/AtomPropertyFlag.hpp:88
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::AtomPropertyFlag::CIP_CONFIGURATION
const unsigned int CIP_CONFIGURATION
Specifies the CIP-configuration of a chiral atom.
Definition: Chem/AtomPropertyFlag.hpp:58
CDPL::Chem::AtomPropertyFlag::HEAVY_BOND_COUNT
const unsigned int HEAVY_BOND_COUNT
Specifies the heavy bond count of an atom.
Definition: Chem/AtomPropertyFlag.hpp:108
CDPL::Chem::AtomPropertyFlag::AROMATICITY
const unsigned int AROMATICITY
Specifies the membership of an atom in aromatic rings.
Definition: Chem/AtomPropertyFlag.hpp:93
CDPL::Chem::AtomPropertyFlag::H_COUNT
const unsigned int H_COUNT
Specifies the hydrogen count of an atom.
Definition: Chem/AtomPropertyFlag.hpp:78
CDPL::Chem::AtomPropertyFlag::HYBRIDIZATION_STATE
const unsigned int HYBRIDIZATION_STATE
Specifies the hybridization state an atom.
Definition: Chem/AtomPropertyFlag.hpp:123