CDPL::Chem::ReactionCenterStatus Namespace Reference

Provides flags that are used to describe state changes of atoms and bonds in a reaction center. More...

Variables
const unsigned int	NONE = 0
	Specifies that the atom or bond is not part of the reaction center. More...
const unsigned int	NO_CENTER = 0x1
	Specifies for bonds in a reaction substructure search query that matching target bonds must not be part of a reaction center. More...
const unsigned int	IS_CENTER = 0x2
	Specifies that the bond is part of the reaction center. More...
const unsigned int	BOND_MADE = 0x4
	Specifies that the bond is made by the reaction. More...
const unsigned int	BOND_BROKEN = 0x8
	Specifies that the bond is broken by the reaction. More...
const unsigned int	BOND_ORDER_CHANGE = 0x10
	Specifies that the bond order is changed by the reaction. More...
const unsigned int	NO_CHANGE = 0x20
	Specifies that the bond is left unaltered by the reaction. More...
const unsigned int	STEREO_INVERSION = 0x40
	Specifies that the configuration of the atom is inverted by the reaction. More...
const unsigned int	STEREO_RETENTION = 0x80
	Specifies that the configuration of the atom is retained in the reaction. More...
const unsigned int	EXACT_CHANGE = 0x80
	Specifies that the change of the atom is exactly as specified. More...

Detailed Description

Provides flags that are used to describe state changes of atoms and bonds in a reaction center.

Note

The flags ReactionCenterStatus::IS_CENTER, ReactionCenterStatus::BOND_MADE, ReactionCenterStatus::BOND_BROKEN, and ReactionCenterStatus::BOND_ORDER_CHANGE may be combined by bitwise OR operations to obtain a composite reaction center state.

Variable Documentation

NONE

const unsigned int CDPL::Chem::ReactionCenterStatus::NONE = 0

Specifies that the atom or bond is not part of the reaction center.

NO_CENTER

const unsigned int CDPL::Chem::ReactionCenterStatus::NO_CENTER = 0x1

Specifies for bonds in a reaction substructure search query that matching target bonds must not be part of a reaction center.

IS_CENTER

const unsigned int CDPL::Chem::ReactionCenterStatus::IS_CENTER = 0x2

Specifies that the bond is part of the reaction center.

BOND_MADE

const unsigned int CDPL::Chem::ReactionCenterStatus::BOND_MADE = 0x4

Specifies that the bond is made by the reaction.

BOND_BROKEN

const unsigned int CDPL::Chem::ReactionCenterStatus::BOND_BROKEN = 0x8

Specifies that the bond is broken by the reaction.

BOND_ORDER_CHANGE

const unsigned int CDPL::Chem::ReactionCenterStatus::BOND_ORDER_CHANGE = 0x10

Specifies that the bond order is changed by the reaction.

NO_CHANGE

const unsigned int CDPL::Chem::ReactionCenterStatus::NO_CHANGE = 0x20

Specifies that the bond is left unaltered by the reaction.

STEREO_INVERSION

const unsigned int CDPL::Chem::ReactionCenterStatus::STEREO_INVERSION = 0x40

Specifies that the configuration of the atom is inverted by the reaction.

STEREO_RETENTION

const unsigned int CDPL::Chem::ReactionCenterStatus::STEREO_RETENTION = 0x80

Specifies that the configuration of the atom is retained in the reaction.

EXACT_CHANGE

const unsigned int CDPL::Chem::ReactionCenterStatus::EXACT_CHANGE = 0x80

Specifies that the change of the atom is exactly as specified.