Chemical Data Processing Library C++ API - Version 1.1.1
AtomMatchConstraint.hpp
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1 /*
2  * AtomMatchConstraint.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_ATOMMATCHCONSTRAINT_HPP
30 #define CDPL_CHEM_ATOMMATCHCONSTRAINT_HPP
31 
32 
33 namespace CDPL
34 {
35 
36  namespace Chem
37  {
38 
42  namespace AtomMatchConstraint
43  {
44 
49  const unsigned int CONSTRAINT_LIST = 0;
50 
54  const unsigned int TYPE = 1;
55 
59  const unsigned int ENVIRONMENT = 2;
60 
64  const unsigned int ISOTOPE = 3;
65 
69  const unsigned int CHARGE = 4;
70 
74  const unsigned int RING_BOND_COUNT = 5;
75 
79  const unsigned int H_COUNT = 6;
80 
84  const unsigned int IMPLICIT_H_COUNT = 7;
85 
89  const unsigned int EXPLICIT_H_COUNT = 8;
90 
94  const unsigned int BOND_COUNT = 9;
95 
99  const unsigned int EXPLICIT_BOND_COUNT = 10;
100 
104  const unsigned int HEAVY_BOND_COUNT = 11;
105 
109  const unsigned int VALENCE = 12;
110 
114  const unsigned int EXPLICIT_VALENCE = 13;
115 
119  const unsigned int AROMATICITY = 14;
120 
124  const unsigned int RING_TOPOLOGY = 15;
125 
129  const unsigned int CONFIGURATION = 16;
130 
134  const unsigned int UNSATURATION = 17;
135 
139  const unsigned int SSSR_RING_COUNT = 18;
140 
144  const unsigned int SSSR_RING_SIZE = 19;
145 
149  const unsigned int HYBRIDIZATION_STATE = 20;
150  } // namespace AtomMatchConstraint
151  } // namespace Chem
152 } // namespace CDPL
153 
154 #endif // CDPL_CHEM_ATOMMATCHCONSTRAINT_HPP
CDPL::Chem::AtomMatchConstraint::RING_TOPOLOGY
const unsigned int RING_TOPOLOGY
Specifies a constraint on the ring-membership of the target atom.
Definition: AtomMatchConstraint.hpp:124
CDPL::Chem::AtomMatchConstraint::CONSTRAINT_LIST
const unsigned int CONSTRAINT_LIST
Specifies a constraint which requires the target atom to fulfill additional contraints specified by a...
Definition: AtomMatchConstraint.hpp:49
CDPL::Chem::AtomMatchConstraint::EXPLICIT_BOND_COUNT
const unsigned int EXPLICIT_BOND_COUNT
Specifies a constraint on the explicit bond count of the target atom.
Definition: AtomMatchConstraint.hpp:99
CDPL::Chem::AtomMatchConstraint::IMPLICIT_H_COUNT
const unsigned int IMPLICIT_H_COUNT
Specifies a constraint on the implicit hydrogen count of the target atom.
Definition: AtomMatchConstraint.hpp:84
CDPL::Chem::AtomMatchConstraint::EXPLICIT_VALENCE
const unsigned int EXPLICIT_VALENCE
Specifies a constraint on the explicit valence of the target atom.
Definition: AtomMatchConstraint.hpp:114
CDPL::Chem::AtomMatchConstraint::SSSR_RING_COUNT
const unsigned int SSSR_RING_COUNT
Specifies a constraint on the number of rings (from the SSSR) the target atom is a member of.
Definition: AtomMatchConstraint.hpp:139
CDPL::Chem::AtomMatchConstraint::HYBRIDIZATION_STATE
const unsigned int HYBRIDIZATION_STATE
Specifies a constraint on the hybridization state of the target atom.
Definition: AtomMatchConstraint.hpp:149
CDPL::Chem::AtomMatchConstraint::EXPLICIT_H_COUNT
const unsigned int EXPLICIT_H_COUNT
Specifies a constraint on the explicit hydrogen count of the target atom.
Definition: AtomMatchConstraint.hpp:89
CDPL::Chem::AtomMatchConstraint::RING_BOND_COUNT
const unsigned int RING_BOND_COUNT
Specifies a constraint on the ring bond count of the target atom.
Definition: AtomMatchConstraint.hpp:74
CDPL::Chem::AtomMatchConstraint::ENVIRONMENT
const unsigned int ENVIRONMENT
Specifies a constraint on the structural environment of the target atom.
Definition: AtomMatchConstraint.hpp:59
CDPL::Chem::AtomMatchConstraint::AROMATICITY
const unsigned int AROMATICITY
Specifies a constraint on the aromaticity of the target atom.
Definition: AtomMatchConstraint.hpp:119
CDPL::Chem::AtomMatchConstraint::HEAVY_BOND_COUNT
const unsigned int HEAVY_BOND_COUNT
Specifies a constraint on the heavy bond count of the target atom.
Definition: AtomMatchConstraint.hpp:104
CDPL::Chem::AtomMatchConstraint::SSSR_RING_SIZE
const unsigned int SSSR_RING_SIZE
Specifies a constraint on the size of the rings (from the SSSR) the target atom is a member of.
Definition: AtomMatchConstraint.hpp:144
CDPL::Chem::AtomMatchConstraint::UNSATURATION
const unsigned int UNSATURATION
Specifies a constraint on the (non-)membership of the target atom in a double or triple bond.
Definition: AtomMatchConstraint.hpp:134
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::AtomMatchConstraint::H_COUNT
const unsigned int H_COUNT
Specifies a constraint on the total hydrogen count of the target atom.
Definition: AtomMatchConstraint.hpp:79
CDPL::Chem::AtomMatchConstraint::ISOTOPE
const unsigned int ISOTOPE
Specifies a constraint on the isotopic mass of the target atom.
Definition: AtomMatchConstraint.hpp:64
CDPL::Chem::AtomMatchConstraint::BOND_COUNT
const unsigned int BOND_COUNT
Specifies a constraint on the total bond count of the target atom.
Definition: AtomMatchConstraint.hpp:94
CDPL::Chem::AtomMatchConstraint::CONFIGURATION
const unsigned int CONFIGURATION
Specifies a constraint on the steric configuration of the target atom.
Definition: AtomMatchConstraint.hpp:129
CDPL::Chem::AtomMatchConstraint::TYPE
const unsigned int TYPE
Specifies a constraint on the type of the target atom.
Definition: AtomMatchConstraint.hpp:54
CDPL::Chem::AtomMatchConstraint::VALENCE
const unsigned int VALENCE
Specifies a constraint on the valence of the target atom.
Definition: AtomMatchConstraint.hpp:109
CDPL::Chem::AtomMatchConstraint::CHARGE
const unsigned int CHARGE
Specifies a constraint on the fromal charge of the target atom.
Definition: AtomMatchConstraint.hpp:69