29 #ifndef CDPL_CHEM_BRICSRULEID_HPP
30 #define CDPL_CHEM_BRICSRULEID_HPP
47 constexpr
unsigned int NONE = 0;
49 constexpr
unsigned int L1_L2 = 1;
51 constexpr
unsigned int L1_L3 = 2;
61 constexpr
unsigned int L3_L4 = 7;
71 constexpr
unsigned int L4_L5 = 12;
87 constexpr
unsigned int L7_L7 = 20;
89 constexpr
unsigned int L8_L9 = 21;
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
The namespace of the Chemical Data Processing Library.