Provides constants for the identification of BRICS fragmentation rules. More...

Variables
constexpr unsigned int	NONE = 0
	No BRICS rule applies. More...

constexpr unsigned int	L1_L2 = 1
	BRICS rule cleaving the bond between atom-class L1 and L2 (C-C between sp3 carbons). More...

constexpr unsigned int	L1_L3 = 2
	BRICS rule cleaving the bond between atom-class L1 and L3 (sp3 C - N). More...

constexpr unsigned int	L1_L10 = 3
	BRICS rule cleaving the bond between atom-class L1 and L10. More...

constexpr unsigned int	L2_L12 = 4
	BRICS rule cleaving the bond between atom-class L2 and L12. More...

constexpr unsigned int	L2_L14 = 5
	BRICS rule cleaving the bond between atom-class L2 and L14. More...

constexpr unsigned int	L2_L16 = 6
	BRICS rule cleaving the bond between atom-class L2 and L16. More...

constexpr unsigned int	L3_L4 = 7
	BRICS rule cleaving the bond between atom-class L3 and L4. More...

constexpr unsigned int	L3_L13 = 8
	BRICS rule cleaving the bond between atom-class L3 and L13. More...

constexpr unsigned int	L3_L14 = 9
	BRICS rule cleaving the bond between atom-class L3 and L14. More...

constexpr unsigned int	L3_L15 = 10
	BRICS rule cleaving the bond between atom-class L3 and L15. More...

constexpr unsigned int	L3_L16 = 11
	BRICS rule cleaving the bond between atom-class L3 and L16. More...

constexpr unsigned int	L4_L5 = 12
	BRICS rule cleaving the bond between atom-class L4 and L5. More...

constexpr unsigned int	L4_L11 = 13
	BRICS rule cleaving the bond between atom-class L4 and L11. More...

constexpr unsigned int	L5_L13 = 14
	BRICS rule cleaving the bond between atom-class L5 and L13. More...

constexpr unsigned int	L5_L15 = 15
	BRICS rule cleaving the bond between atom-class L5 and L15. More...

constexpr unsigned int	L6_L13 = 16
	BRICS rule cleaving the bond between atom-class L6 and L13. More...

constexpr unsigned int	L6_L14 = 17
	BRICS rule cleaving the bond between atom-class L6 and L14. More...

constexpr unsigned int	L6_L15 = 18
	BRICS rule cleaving the bond between atom-class L6 and L15. More...

constexpr unsigned int	L6_L16 = 19
	BRICS rule cleaving the bond between atom-class L6 and L16. More...

constexpr unsigned int	L7_L7 = 20
	BRICS rule cleaving the bond between two atoms of atom-class L7. More...

constexpr unsigned int	L8_L9 = 21
	BRICS rule cleaving the bond between atom-class L8 and L9. More...

constexpr unsigned int	L8_L10 = 22
	BRICS rule cleaving the bond between atom-class L8 and L10. More...

constexpr unsigned int	L8_L13 = 23
	BRICS rule cleaving the bond between atom-class L8 and L13. More...

constexpr unsigned int	L8_L14 = 24
	BRICS rule cleaving the bond between atom-class L8 and L14. More...

constexpr unsigned int	L8_L15 = 25
	BRICS rule cleaving the bond between atom-class L8 and L15. More...

constexpr unsigned int	L8_L16 = 26
	BRICS rule cleaving the bond between atom-class L8 and L16. More...

constexpr unsigned int	L9_L15 = 27
	BRICS rule cleaving the bond between atom-class L9 and L15. More...

constexpr unsigned int	L9_L16 = 28
	BRICS rule cleaving the bond between atom-class L9 and L16. More...

constexpr unsigned int	L10_L13 = 29
	BRICS rule cleaving the bond between atom-class L10 and L13. More...

constexpr unsigned int	L10_L14 = 30
	BRICS rule cleaving the bond between atom-class L10 and L14. More...

constexpr unsigned int	L10_L15 = 31
	BRICS rule cleaving the bond between atom-class L10 and L15. More...

constexpr unsigned int	L10_L16 = 32
	BRICS rule cleaving the bond between atom-class L10 and L16. More...

constexpr unsigned int	L11_L13 = 33
	BRICS rule cleaving the bond between atom-class L11 and L13. More...

constexpr unsigned int	L11_L14 = 34
	BRICS rule cleaving the bond between atom-class L11 and L14. More...

constexpr unsigned int	L11_L15 = 35
	BRICS rule cleaving the bond between atom-class L11 and L15. More...

constexpr unsigned int	L11_L16 = 36
	BRICS rule cleaving the bond between atom-class L11 and L16. More...

constexpr unsigned int	L13_L14 = 37
	BRICS rule cleaving the bond between atom-class L13 and L14. More...

constexpr unsigned int	L13_L15 = 38
	BRICS rule cleaving the bond between atom-class L13 and L15. More...

constexpr unsigned int	L13_L16 = 39
	BRICS rule cleaving the bond between atom-class L13 and L16. More...

constexpr unsigned int	L14_L15 = 40
	BRICS rule cleaving the bond between atom-class L14 and L15. More...

constexpr unsigned int	L14_L16 = 41
	BRICS rule cleaving the bond between atom-class L14 and L16. More...

constexpr unsigned int	L15_L16 = 42
	BRICS rule cleaving the bond between atom-class L15 and L16. More...

Detailed Description

Provides constants for the identification of BRICS fragmentation rules.

See also: [BRICS]

Variable Documentation

◆ NONE

constexpr unsigned int CDPL::Chem::BRICSRuleID::NONE = 0

constexpr

No BRICS rule applies.

◆ L1_L2

constexpr unsigned int CDPL::Chem::BRICSRuleID::L1_L2 = 1

constexpr

BRICS rule cleaving the bond between atom-class L1 and L2 (C-C between sp3 carbons).

◆ L1_L3

constexpr unsigned int CDPL::Chem::BRICSRuleID::L1_L3 = 2

constexpr

BRICS rule cleaving the bond between atom-class L1 and L3 (sp3 C - N).

◆ L1_L10

constexpr unsigned int CDPL::Chem::BRICSRuleID::L1_L10 = 3

constexpr

BRICS rule cleaving the bond between atom-class L1 and L10.

◆ L2_L12

constexpr unsigned int CDPL::Chem::BRICSRuleID::L2_L12 = 4

constexpr

BRICS rule cleaving the bond between atom-class L2 and L12.

◆ L2_L14

constexpr unsigned int CDPL::Chem::BRICSRuleID::L2_L14 = 5

constexpr

BRICS rule cleaving the bond between atom-class L2 and L14.

◆ L2_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L2_L16 = 6

constexpr

BRICS rule cleaving the bond between atom-class L2 and L16.

◆ L3_L4

constexpr unsigned int CDPL::Chem::BRICSRuleID::L3_L4 = 7

constexpr

BRICS rule cleaving the bond between atom-class L3 and L4.

◆ L3_L13

constexpr unsigned int CDPL::Chem::BRICSRuleID::L3_L13 = 8

constexpr

BRICS rule cleaving the bond between atom-class L3 and L13.

◆ L3_L14

constexpr unsigned int CDPL::Chem::BRICSRuleID::L3_L14 = 9

constexpr

BRICS rule cleaving the bond between atom-class L3 and L14.

◆ L3_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L3_L15 = 10

constexpr

BRICS rule cleaving the bond between atom-class L3 and L15.

◆ L3_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L3_L16 = 11

constexpr

BRICS rule cleaving the bond between atom-class L3 and L16.

◆ L4_L5

constexpr unsigned int CDPL::Chem::BRICSRuleID::L4_L5 = 12

constexpr

BRICS rule cleaving the bond between atom-class L4 and L5.

◆ L4_L11

constexpr unsigned int CDPL::Chem::BRICSRuleID::L4_L11 = 13

constexpr

BRICS rule cleaving the bond between atom-class L4 and L11.

◆ L5_L13

constexpr unsigned int CDPL::Chem::BRICSRuleID::L5_L13 = 14

constexpr

BRICS rule cleaving the bond between atom-class L5 and L13.

◆ L5_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L5_L15 = 15

constexpr

BRICS rule cleaving the bond between atom-class L5 and L15.

◆ L6_L13

constexpr unsigned int CDPL::Chem::BRICSRuleID::L6_L13 = 16

constexpr

BRICS rule cleaving the bond between atom-class L6 and L13.

◆ L6_L14

constexpr unsigned int CDPL::Chem::BRICSRuleID::L6_L14 = 17

constexpr

BRICS rule cleaving the bond between atom-class L6 and L14.

◆ L6_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L6_L15 = 18

constexpr

BRICS rule cleaving the bond between atom-class L6 and L15.

◆ L6_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L6_L16 = 19

constexpr

BRICS rule cleaving the bond between atom-class L6 and L16.

◆ L7_L7

constexpr unsigned int CDPL::Chem::BRICSRuleID::L7_L7 = 20

constexpr

BRICS rule cleaving the bond between two atoms of atom-class L7.

◆ L8_L9

constexpr unsigned int CDPL::Chem::BRICSRuleID::L8_L9 = 21

constexpr

BRICS rule cleaving the bond between atom-class L8 and L9.

◆ L8_L10

constexpr unsigned int CDPL::Chem::BRICSRuleID::L8_L10 = 22

constexpr

BRICS rule cleaving the bond between atom-class L8 and L10.

◆ L8_L13

constexpr unsigned int CDPL::Chem::BRICSRuleID::L8_L13 = 23

constexpr

BRICS rule cleaving the bond between atom-class L8 and L13.

◆ L8_L14

constexpr unsigned int CDPL::Chem::BRICSRuleID::L8_L14 = 24

constexpr

BRICS rule cleaving the bond between atom-class L8 and L14.

◆ L8_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L8_L15 = 25

constexpr

BRICS rule cleaving the bond between atom-class L8 and L15.

◆ L8_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L8_L16 = 26

constexpr

BRICS rule cleaving the bond between atom-class L8 and L16.

◆ L9_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L9_L15 = 27

constexpr

BRICS rule cleaving the bond between atom-class L9 and L15.

◆ L9_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L9_L16 = 28

constexpr

BRICS rule cleaving the bond between atom-class L9 and L16.

◆ L10_L13

constexpr unsigned int CDPL::Chem::BRICSRuleID::L10_L13 = 29

constexpr

BRICS rule cleaving the bond between atom-class L10 and L13.

◆ L10_L14

constexpr unsigned int CDPL::Chem::BRICSRuleID::L10_L14 = 30

constexpr

BRICS rule cleaving the bond between atom-class L10 and L14.

◆ L10_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L10_L15 = 31

constexpr

BRICS rule cleaving the bond between atom-class L10 and L15.

◆ L10_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L10_L16 = 32

constexpr

BRICS rule cleaving the bond between atom-class L10 and L16.

◆ L11_L13

constexpr unsigned int CDPL::Chem::BRICSRuleID::L11_L13 = 33

constexpr

BRICS rule cleaving the bond between atom-class L11 and L13.

◆ L11_L14

constexpr unsigned int CDPL::Chem::BRICSRuleID::L11_L14 = 34

constexpr

BRICS rule cleaving the bond between atom-class L11 and L14.

◆ L11_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L11_L15 = 35

constexpr

BRICS rule cleaving the bond between atom-class L11 and L15.

◆ L11_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L11_L16 = 36

constexpr

BRICS rule cleaving the bond between atom-class L11 and L16.

◆ L13_L14

constexpr unsigned int CDPL::Chem::BRICSRuleID::L13_L14 = 37

constexpr

BRICS rule cleaving the bond between atom-class L13 and L14.

◆ L13_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L13_L15 = 38

constexpr

BRICS rule cleaving the bond between atom-class L13 and L15.

◆ L13_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L13_L16 = 39

constexpr

BRICS rule cleaving the bond between atom-class L13 and L16.

◆ L14_L15

constexpr unsigned int CDPL::Chem::BRICSRuleID::L14_L15 = 40

constexpr

BRICS rule cleaving the bond between atom-class L14 and L15.

◆ L14_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L14_L16 = 41

constexpr

BRICS rule cleaving the bond between atom-class L14 and L16.

◆ L15_L16

constexpr unsigned int CDPL::Chem::BRICSRuleID::L15_L16 = 42

constexpr

BRICS rule cleaving the bond between atom-class L15 and L16.

Variables

Detailed Description

Variable Documentation

◆ NONE

◆ L1_L2

◆ L1_L3

◆ L1_L10

◆ L2_L12

◆ L2_L14

◆ L2_L16

◆ L3_L4

◆ L3_L13

◆ L3_L14

◆ L3_L15

◆ L3_L16

◆ L4_L5

◆ L4_L11

◆ L5_L13

◆ L5_L15

◆ L6_L13

◆ L6_L14

◆ L6_L15

◆ L6_L16

◆ L7_L7

◆ L8_L9

◆ L8_L10

◆ L8_L13

◆ L8_L14

◆ L8_L15

◆ L8_L16

◆ L9_L15

◆ L9_L16

◆ L10_L13

◆ L10_L14

◆ L10_L15

◆ L10_L16

◆ L11_L13

◆ L11_L14

◆ L11_L15

◆ L11_L16

◆ L13_L14

◆ L13_L15

◆ L13_L16

◆ L14_L15

◆ L14_L16

◆ L15_L16