Chemical Data Processing Library C++ API - Version 1.4.0
BRICSRuleID.hpp
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1 /*
2  * BRICSRuleID.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_BRICSRULEID_HPP
30 #define CDPL_CHEM_BRICSRULEID_HPP
31 
32 
33 namespace CDPL
34 {
35 
36  namespace Chem
37  {
38 
43  namespace BRICSRuleID
44  {
45 
47  constexpr unsigned int NONE = 0;
49  constexpr unsigned int L1_L2 = 1;
51  constexpr unsigned int L1_L3 = 2;
53  constexpr unsigned int L1_L10 = 3;
55  constexpr unsigned int L2_L12 = 4;
57  constexpr unsigned int L2_L14 = 5;
59  constexpr unsigned int L2_L16 = 6;
61  constexpr unsigned int L3_L4 = 7;
63  constexpr unsigned int L3_L13 = 8;
65  constexpr unsigned int L3_L14 = 9;
67  constexpr unsigned int L3_L15 = 10;
69  constexpr unsigned int L3_L16 = 11;
71  constexpr unsigned int L4_L5 = 12;
73  constexpr unsigned int L4_L11 = 13;
75  constexpr unsigned int L5_L13 = 14;
77  constexpr unsigned int L5_L15 = 15;
79  constexpr unsigned int L6_L13 = 16;
81  constexpr unsigned int L6_L14 = 17;
83  constexpr unsigned int L6_L15 = 18;
85  constexpr unsigned int L6_L16 = 19;
87  constexpr unsigned int L7_L7 = 20;
89  constexpr unsigned int L8_L9 = 21;
91  constexpr unsigned int L8_L10 = 22;
93  constexpr unsigned int L8_L13 = 23;
95  constexpr unsigned int L8_L14 = 24;
97  constexpr unsigned int L8_L15 = 25;
99  constexpr unsigned int L8_L16 = 26;
101  constexpr unsigned int L9_L15 = 27;
103  constexpr unsigned int L9_L16 = 28;
105  constexpr unsigned int L10_L13 = 29;
107  constexpr unsigned int L10_L14 = 30;
109  constexpr unsigned int L10_L15 = 31;
111  constexpr unsigned int L10_L16 = 32;
113  constexpr unsigned int L11_L13 = 33;
115  constexpr unsigned int L11_L14 = 34;
117  constexpr unsigned int L11_L15 = 35;
119  constexpr unsigned int L11_L16 = 36;
121  constexpr unsigned int L13_L14 = 37;
123  constexpr unsigned int L13_L15 = 38;
125  constexpr unsigned int L13_L16 = 39;
127  constexpr unsigned int L14_L15 = 40;
129  constexpr unsigned int L14_L16 = 41;
131  constexpr unsigned int L15_L16 = 42;
132  } // namespace BRICSRuleID
133  } // namespace Chem
134 } // namespace CDPL
135 
136 #endif // CDPL_CHEM_BRICSRULEID_HPP
constexpr unsigned int L8_L9
BRICS rule cleaving the bond between atom-class L8 and L9.
Definition: BRICSRuleID.hpp:89
constexpr unsigned int L7_L7
BRICS rule cleaving the bond between two atoms of atom-class L7.
Definition: BRICSRuleID.hpp:87
constexpr unsigned int L14_L15
BRICS rule cleaving the bond between atom-class L14 and L15.
Definition: BRICSRuleID.hpp:127
constexpr unsigned int L10_L14
BRICS rule cleaving the bond between atom-class L10 and L14.
Definition: BRICSRuleID.hpp:107
constexpr unsigned int L4_L11
BRICS rule cleaving the bond between atom-class L4 and L11.
Definition: BRICSRuleID.hpp:73
constexpr unsigned int L3_L13
BRICS rule cleaving the bond between atom-class L3 and L13.
Definition: BRICSRuleID.hpp:63
constexpr unsigned int L5_L15
BRICS rule cleaving the bond between atom-class L5 and L15.
Definition: BRICSRuleID.hpp:77
constexpr unsigned int L11_L15
BRICS rule cleaving the bond between atom-class L11 and L15.
Definition: BRICSRuleID.hpp:117
constexpr unsigned int L8_L16
BRICS rule cleaving the bond between atom-class L8 and L16.
Definition: BRICSRuleID.hpp:99
constexpr unsigned int L6_L13
BRICS rule cleaving the bond between atom-class L6 and L13.
Definition: BRICSRuleID.hpp:79
constexpr unsigned int L8_L10
BRICS rule cleaving the bond between atom-class L8 and L10.
Definition: BRICSRuleID.hpp:91
constexpr unsigned int L10_L13
BRICS rule cleaving the bond between atom-class L10 and L13.
Definition: BRICSRuleID.hpp:105
constexpr unsigned int L1_L10
BRICS rule cleaving the bond between atom-class L1 and L10.
Definition: BRICSRuleID.hpp:53
constexpr unsigned int L2_L12
BRICS rule cleaving the bond between atom-class L2 and L12.
Definition: BRICSRuleID.hpp:55
constexpr unsigned int L8_L15
BRICS rule cleaving the bond between atom-class L8 and L15.
Definition: BRICSRuleID.hpp:97
constexpr unsigned int L15_L16
BRICS rule cleaving the bond between atom-class L15 and L16.
Definition: BRICSRuleID.hpp:131
constexpr unsigned int L9_L15
BRICS rule cleaving the bond between atom-class L9 and L15.
Definition: BRICSRuleID.hpp:101
constexpr unsigned int L2_L16
BRICS rule cleaving the bond between atom-class L2 and L16.
Definition: BRICSRuleID.hpp:59
constexpr unsigned int L13_L16
BRICS rule cleaving the bond between atom-class L13 and L16.
Definition: BRICSRuleID.hpp:125
constexpr unsigned int L3_L14
BRICS rule cleaving the bond between atom-class L3 and L14.
Definition: BRICSRuleID.hpp:65
constexpr unsigned int L6_L15
BRICS rule cleaving the bond between atom-class L6 and L15.
Definition: BRICSRuleID.hpp:83
constexpr unsigned int L6_L14
BRICS rule cleaving the bond between atom-class L6 and L14.
Definition: BRICSRuleID.hpp:81
constexpr unsigned int L11_L13
BRICS rule cleaving the bond between atom-class L11 and L13.
Definition: BRICSRuleID.hpp:113
constexpr unsigned int L5_L13
BRICS rule cleaving the bond between atom-class L5 and L13.
Definition: BRICSRuleID.hpp:75
constexpr unsigned int L1_L2
BRICS rule cleaving the bond between atom-class L1 and L2 (C-C between sp3 carbons).
Definition: BRICSRuleID.hpp:49
constexpr unsigned int L8_L14
BRICS rule cleaving the bond between atom-class L8 and L14.
Definition: BRICSRuleID.hpp:95
constexpr unsigned int NONE
No BRICS rule applies.
Definition: BRICSRuleID.hpp:47
constexpr unsigned int L3_L16
BRICS rule cleaving the bond between atom-class L3 and L16.
Definition: BRICSRuleID.hpp:69
constexpr unsigned int L13_L14
BRICS rule cleaving the bond between atom-class L13 and L14.
Definition: BRICSRuleID.hpp:121
constexpr unsigned int L2_L14
BRICS rule cleaving the bond between atom-class L2 and L14.
Definition: BRICSRuleID.hpp:57
constexpr unsigned int L8_L13
BRICS rule cleaving the bond between atom-class L8 and L13.
Definition: BRICSRuleID.hpp:93
constexpr unsigned int L10_L15
BRICS rule cleaving the bond between atom-class L10 and L15.
Definition: BRICSRuleID.hpp:109
constexpr unsigned int L11_L16
BRICS rule cleaving the bond between atom-class L11 and L16.
Definition: BRICSRuleID.hpp:119
constexpr unsigned int L13_L15
BRICS rule cleaving the bond between atom-class L13 and L15.
Definition: BRICSRuleID.hpp:123
constexpr unsigned int L3_L15
BRICS rule cleaving the bond between atom-class L3 and L15.
Definition: BRICSRuleID.hpp:67
constexpr unsigned int L11_L14
BRICS rule cleaving the bond between atom-class L11 and L14.
Definition: BRICSRuleID.hpp:115
constexpr unsigned int L14_L16
BRICS rule cleaving the bond between atom-class L14 and L16.
Definition: BRICSRuleID.hpp:129
constexpr unsigned int L1_L3
BRICS rule cleaving the bond between atom-class L1 and L3 (sp3 C - N).
Definition: BRICSRuleID.hpp:51
constexpr unsigned int L4_L5
BRICS rule cleaving the bond between atom-class L4 and L5.
Definition: BRICSRuleID.hpp:71
constexpr unsigned int L6_L16
BRICS rule cleaving the bond between atom-class L6 and L16.
Definition: BRICSRuleID.hpp:85
constexpr unsigned int L9_L16
BRICS rule cleaving the bond between atom-class L9 and L16.
Definition: BRICSRuleID.hpp:103
constexpr unsigned int L3_L4
BRICS rule cleaving the bond between atom-class L3 and L4.
Definition: BRICSRuleID.hpp:61
constexpr unsigned int L10_L16
BRICS rule cleaving the bond between atom-class L10 and L16.
Definition: BRICSRuleID.hpp:111
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