Chemical Data Processing Library C++ API - Version 1.1.1
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Provides numerical identifiers for built-in Chem::Reaction matching constraints. More...
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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... | |
Provides numerical identifiers for built-in Chem::Reaction matching constraints.
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.
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.
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.