Chemical Data Processing Library C++ API - Version 1.1.1
Variables
CDPL::Chem::ReactionMatchConstraint Namespace Reference

Provides numerical identifiers for built-in Chem::Reaction matching constraints. More...

Variables

const unsigned int CONSTRAINT_LIST = 0
 Specifies a constraint which requires the target reaction to fulfill additional contraints specified by a Chem::MatchConstraintList object. More...
 
const unsigned int ATOM_MAPPING = 1
 Specifies a constraint which requires the target reaction to match the reactant to product atom mapping of the query reaction. More...
 
const unsigned int COMPONENT_GROUPING = 2
 Specifies a constraint which requires the target reaction to match any component level groupings defined by the query reaction. More...
 

Detailed Description

Provides numerical identifiers for built-in Chem::Reaction matching constraints.

Variable Documentation

◆ CONSTRAINT_LIST

const unsigned int CDPL::Chem::ReactionMatchConstraint::CONSTRAINT_LIST = 0

Specifies a constraint which requires the target reaction to fulfill additional contraints specified by a Chem::MatchConstraintList object.

◆ ATOM_MAPPING

const unsigned int CDPL::Chem::ReactionMatchConstraint::ATOM_MAPPING = 1

Specifies a constraint which requires the target reaction to match the reactant to product atom mapping of the query reaction.

◆ COMPONENT_GROUPING

const unsigned int CDPL::Chem::ReactionMatchConstraint::COMPONENT_GROUPING = 2

Specifies a constraint which requires the target reaction to match any component level groupings defined by the query reaction.

Component level groupings specify whether the components of a query reaction have to be matched by a single target reaction component (intramolecular reaction) or by different components of the target (intermolecular reaction). Daylight SMARTS patterns [SMARTS] allow to specify component groupings by parentheses that enclose those components of the query which have to be part of the same target reaction component.