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

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

Variables

const unsigned int CONSTRAINT_LIST = 0
 Specifies a constraint which requires the target olecular graph to fulfill additional contraints specified by a Chem::MatchConstraintList object. More...
 
const unsigned int COMPONENT_GROUPING = 1
 Specifies a constraint which requires the target molecular graph to match any component level groupings defined by the query. More...
 

Detailed Description

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

Variable Documentation

◆ CONSTRAINT_LIST

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

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

◆ COMPONENT_GROUPING

const unsigned int CDPL::Chem::MolecularGraphMatchConstraint::COMPONENT_GROUPING = 1

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

Component level groupings specify whether the components of a query molecular graph have to be matched by a single target molecular graph component or by different components of the target. 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 molecular graph component.