CDPL::Chem::RECAPAtomLabel Namespace Reference

Provides constants for labeling the endpoints of bonds matched by RECAP fragmentation rules. More...

Variables
constexpr unsigned int	NONE = 0
	Specifies that the atom carries no label. More...
constexpr unsigned int	AMIDE_N = 1
	Specifies the nitrogen side of an amide bond. More...
constexpr unsigned int	AMIDE_C = 2
	Specifies the carbon side of an amide bond. More...
constexpr unsigned int	ESTER_O = 3
	Specifies the oxygen side of an ester bond. More...
constexpr unsigned int	ESTER_C = 4
	Specifies the carbon side of an ester bond. More...
constexpr unsigned int	AMINE_N = 5
	Specifies the nitrogen side of an amine bond. More...
constexpr unsigned int	AMINE_C = 6
	Specifies the carbon side of an amine bond. More...
constexpr unsigned int	UREA_N = 7
	Specifies the nitrogen side of a urea bond. More...
constexpr unsigned int	UREA_C = 8
	Specifies the carbon side of a urea bond. More...
constexpr unsigned int	ETHER_O = 9
	Specifies the oxygen side of an ether bond. More...
constexpr unsigned int	ETHER_C = 10
	Specifies the carbon side of an ether bond. More...
constexpr unsigned int	OLEFIN_C = 11
	Specifies a carbon side of an olefinic bond. More...
constexpr unsigned int	QUATERNARY_N_N = 12
	Specifies the nitrogen side of a quaternary amine bond. More...
constexpr unsigned int	QUATERNARY_N_C = 13
	Specifies the carbon side of a quaternary amine bond. More...
constexpr unsigned int	AROMATIC_N_ALIPHATIC_C_N = 14
	Specifies the nitrogen side of an aromatic nitrogen to aliphatic carbon bond. More...
constexpr unsigned int	AROMATIC_N_ALIPHATIC_C_C = 15
	Specifies the carbon side of an aromatic nitrogen to aliphatic carbon bond. More...
constexpr unsigned int	LACTAM_N_ALIPHATIC_C_N = 16
	Specifies the nitrogen side of a lactam bond. More...
constexpr unsigned int	LACTAM_N_ALIPHATIC_C_C = 17
	Specifies the carbon side of a lactam bond. More...
constexpr unsigned int	AROMATIC_C_AROMATIC_C_C = 18
	Specifies an atom of an aromatic carbon-carbon bond. More...
constexpr unsigned int	SULFONAMIDE_N = 19
	Specifies the nitrogen side of a sulfonamide bond. More...
constexpr unsigned int	SULFONAMIDE_S = 20
	Specifies the sulfur side of a sulfonamide bond. More...

Detailed Description

Provides constants for labeling the endpoints of bonds matched by RECAP fragmentation rules.

See also

[RECAP]

Variable Documentation

NONE

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

constexpr

Specifies that the atom carries no label.

AMIDE_N

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

constexpr

Specifies the nitrogen side of an amide bond.

AMIDE_C

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

constexpr

Specifies the carbon side of an amide bond.

ESTER_O

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

constexpr

Specifies the oxygen side of an ester bond.

ESTER_C

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

constexpr

Specifies the carbon side of an ester bond.

AMINE_N

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

constexpr

Specifies the nitrogen side of an amine bond.

AMINE_C

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

constexpr

Specifies the carbon side of an amine bond.

UREA_N

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

constexpr

Specifies the nitrogen side of a urea bond.

UREA_C

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

constexpr

Specifies the carbon side of a urea bond.

ETHER_O

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

constexpr

Specifies the oxygen side of an ether bond.

ETHER_C

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

constexpr

Specifies the carbon side of an ether bond.

OLEFIN_C

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

constexpr

Specifies a carbon side of an olefinic bond.

QUATERNARY_N_N

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

constexpr

Specifies the nitrogen side of a quaternary amine bond.

QUATERNARY_N_C

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

constexpr

Specifies the carbon side of a quaternary amine bond.

AROMATIC_N_ALIPHATIC_C_N

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

constexpr

Specifies the nitrogen side of an aromatic nitrogen to aliphatic carbon bond.

AROMATIC_N_ALIPHATIC_C_C

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

constexpr

Specifies the carbon side of an aromatic nitrogen to aliphatic carbon bond.

LACTAM_N_ALIPHATIC_C_N

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

constexpr

Specifies the nitrogen side of a lactam bond.

LACTAM_N_ALIPHATIC_C_C

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

constexpr

Specifies the carbon side of a lactam bond.

AROMATIC_C_AROMATIC_C_C

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

constexpr

Specifies an atom of an aromatic carbon-carbon bond.

SULFONAMIDE_N

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

constexpr

Specifies the nitrogen side of a sulfonamide bond.

SULFONAMIDE_S

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

constexpr

Specifies the sulfur side of a sulfonamide bond.