Provides constants for the labeling of atoms in bonds matched by a RECAP fragmentation rule. More...

Variables
constexpr unsigned int	NONE = 0
	Specifies that the atom carries no RECAP label. More...

constexpr unsigned int	AMIDE_N = 1
	Specifies the nitrogen side of an amide bond cleaved by the RECAP `AMIDE` rule. More...

constexpr unsigned int	AMIDE_C = 2
	Specifies the carbon side of an amide bond cleaved by the RECAP `AMIDE` rule. More...

constexpr unsigned int	ESTER_O = 3
	Specifies the oxygen side of an ester bond cleaved by the RECAP `ESTER` rule. More...

constexpr unsigned int	ESTER_C = 4
	Specifies the carbon side of an ester bond cleaved by the RECAP `ESTER` rule. More...

constexpr unsigned int	AMINE_N = 5
	Specifies the nitrogen side of an amine bond cleaved by the RECAP `AMINE` rule. More...

constexpr unsigned int	AMINE_C = 6
	Specifies the carbon side of an amine bond cleaved by the RECAP `AMINE` rule. More...

constexpr unsigned int	UREA_N = 7
	Specifies the nitrogen side of a urea bond cleaved by the RECAP `UREA` rule. More...

constexpr unsigned int	UREA_C = 8
	Specifies the carbon side of a urea bond cleaved by the RECAP `UREA` rule. More...

constexpr unsigned int	ETHER_O = 9
	Specifies the oxygen side of an ether bond cleaved by the RECAP `ETHER` rule. More...

constexpr unsigned int	ETHER_C = 10
	Specifies the carbon side of an ether bond cleaved by the RECAP `ETHER` rule. More...

constexpr unsigned int	OLEFIN_C = 11
	Specifies a carbon side of an olefinic bond cleaved by the RECAP `OLEFIN` rule. More...

constexpr unsigned int	QUARTERNARY_N_N = 12
	Specifies the quaternary-nitrogen side of a bond cleaved by the RECAP `QUARTERNARY_N` rule. More...

constexpr unsigned int	QUARTERNARY_N_C = 13
	Specifies the carbon side of a bond cleaved by the RECAP `QUARTERNARY_N` rule. More...

constexpr unsigned int	AROMATIC_N_ALIPHATIC_C_N = 14
	Specifies the aromatic-N side of a bond cleaved by the RECAP `AROMATIC_N_ALIPHATIC_C` rule. More...

constexpr unsigned int	AROMATIC_N_ALIPHATIC_C_C = 15
	Specifies the aliphatic-C side of a bond cleaved by the RECAP `AROMATIC_N_ALIPHATIC_C` rule. More...

constexpr unsigned int	LACTAM_N_ALIPHATIC_C_N = 16
	Specifies the lactam-N side of a bond cleaved by the RECAP `LACTAM_N_ALIPHATIC_C` rule. More...

constexpr unsigned int	LACTAM_N_ALIPHATIC_C_C = 17
	Specifies the aliphatic-C side of a bond cleaved by the RECAP `LACTAM_N_ALIPHATIC_C` rule. More...

constexpr unsigned int	AROMATIC_C_AROMATIC_C_C = 18
	Specifies an aromatic-C side of a biaryl bond cleaved by the RECAP `AROMATIC_C_AROMATIC_C` rule. More...

constexpr unsigned int	SULFONAMIDE_N = 19
	Specifies the nitrogen side of a sulfonamide bond cleaved by the RECAP `SULFONAMIDE` rule. More...

constexpr unsigned int	SULFONAMIDE_S = 20
	Specifies the sulfur side of a sulfonamide bond cleaved by the RECAP `SULFONAMIDE` rule. More...

Detailed Description

Provides constants for the labeling of atoms in bonds matched by a RECAP fragmentation rule.

See also: [RECAP]

Variable Documentation

◆ NONE

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

constexpr

Specifies that the atom carries no RECAP label.

◆ AMIDE_N

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::AMIDE_N = 1

constexpr

Specifies the nitrogen side of an amide bond cleaved by the RECAP AMIDE rule.

◆ AMIDE_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::AMIDE_C = 2

constexpr

Specifies the carbon side of an amide bond cleaved by the RECAP AMIDE rule.

◆ ESTER_O

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::ESTER_O = 3

constexpr

Specifies the oxygen side of an ester bond cleaved by the RECAP ESTER rule.

◆ ESTER_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::ESTER_C = 4

constexpr

Specifies the carbon side of an ester bond cleaved by the RECAP ESTER rule.

◆ AMINE_N

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::AMINE_N = 5

constexpr

Specifies the nitrogen side of an amine bond cleaved by the RECAP AMINE rule.

◆ AMINE_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::AMINE_C = 6

constexpr

Specifies the carbon side of an amine bond cleaved by the RECAP AMINE rule.

◆ UREA_N

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::UREA_N = 7

constexpr

Specifies the nitrogen side of a urea bond cleaved by the RECAP UREA rule.

◆ UREA_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::UREA_C = 8

constexpr

Specifies the carbon side of a urea bond cleaved by the RECAP UREA rule.

◆ ETHER_O

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::ETHER_O = 9

constexpr

Specifies the oxygen side of an ether bond cleaved by the RECAP ETHER rule.

◆ ETHER_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::ETHER_C = 10

constexpr

Specifies the carbon side of an ether bond cleaved by the RECAP ETHER rule.

◆ OLEFIN_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::OLEFIN_C = 11

constexpr

Specifies a carbon side of an olefinic bond cleaved by the RECAP OLEFIN rule.

◆ QUARTERNARY_N_N

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::QUARTERNARY_N_N = 12

constexpr

Specifies the quaternary-nitrogen side of a bond cleaved by the RECAP QUARTERNARY_N rule.

◆ QUARTERNARY_N_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::QUARTERNARY_N_C = 13

constexpr

Specifies the carbon side of a bond cleaved by the RECAP QUARTERNARY_N rule.

◆ AROMATIC_N_ALIPHATIC_C_N

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::AROMATIC_N_ALIPHATIC_C_N = 14

constexpr

Specifies the aromatic-N side of a bond cleaved by the RECAP AROMATIC_N_ALIPHATIC_C rule.

◆ AROMATIC_N_ALIPHATIC_C_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::AROMATIC_N_ALIPHATIC_C_C = 15

constexpr

Specifies the aliphatic-C side of a bond cleaved by the RECAP AROMATIC_N_ALIPHATIC_C rule.

◆ LACTAM_N_ALIPHATIC_C_N

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::LACTAM_N_ALIPHATIC_C_N = 16

constexpr

Specifies the lactam-N side of a bond cleaved by the RECAP LACTAM_N_ALIPHATIC_C rule.

◆ LACTAM_N_ALIPHATIC_C_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::LACTAM_N_ALIPHATIC_C_C = 17

constexpr

Specifies the aliphatic-C side of a bond cleaved by the RECAP LACTAM_N_ALIPHATIC_C rule.

◆ AROMATIC_C_AROMATIC_C_C

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::AROMATIC_C_AROMATIC_C_C = 18

constexpr

Specifies an aromatic-C side of a biaryl bond cleaved by the RECAP AROMATIC_C_AROMATIC_C rule.

◆ SULFONAMIDE_N

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::SULFONAMIDE_N = 19

constexpr

Specifies the nitrogen side of a sulfonamide bond cleaved by the RECAP SULFONAMIDE rule.

◆ SULFONAMIDE_S

constexpr unsigned int CDPL::Chem::RECAPAtomLabel::SULFONAMIDE_S = 20

constexpr

Specifies the sulfur side of a sulfonamide bond cleaved by the RECAP SULFONAMIDE rule.

Variables

Detailed Description

Variable Documentation

◆ NONE

◆ AMIDE_N

◆ AMIDE_C

◆ ESTER_O

◆ ESTER_C

◆ AMINE_N

◆ AMINE_C

◆ UREA_N

◆ UREA_C

◆ ETHER_O

◆ ETHER_C

◆ OLEFIN_C

◆ QUARTERNARY_N_N

◆ QUARTERNARY_N_C

◆ AROMATIC_N_ALIPHATIC_C_N

◆ AROMATIC_N_ALIPHATIC_C_C

◆ LACTAM_N_ALIPHATIC_C_N

◆ LACTAM_N_ALIPHATIC_C_C

◆ AROMATIC_C_AROMATIC_C_C

◆ SULFONAMIDE_N

◆ SULFONAMIDE_S