Chemical Data Processing Library C++ API - Version 1.1.1
Variables
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.