CDPL::Chem::ReactionMatchConstraint Namespace Reference

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

Variables
constexpr unsigned int	CONSTRAINT_LIST = 0
	Specifies a constraint which requires the target reaction to fulfill additional constraints specified by a Chem::MatchConstraintList object. More...
constexpr 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...
constexpr 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

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

constexpr

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

ATOM_MAPPING

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

constexpr

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

COMPONENT_GROUPING

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

constexpr

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.