ReactionUtils.h File Reference

#include <GraphMol/ChemReactions/Reaction.h>

Go to the source code of this file.

Namespaces
	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.

Enumerations
enum	RDKit::ReactionMoleculeType { RDKit::Reactant, RDKit::Product, RDKit::Agent }

Functions
MOL_SPTR_VECT::const_iterator	RDKit::getStartIterator (const ChemicalReaction &rxn, ReactionMoleculeType t)
MOL_SPTR_VECT::const_iterator	RDKit::getEndIterator (const ChemicalReaction &rxn, ReactionMoleculeType t)
bool	RDKit::hasReactantTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
bool	RDKit::hasProductTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
bool	RDKit::hasAgentTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
bool	RDKit::hasReactionSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false)
bool	RDKit::hasReactionAtomMapping (const ChemicalReaction &rxn)
bool	RDKit::isReactionTemplateMoleculeAgent (const ROMol &mol, double agentThreshold)
void	RDKit::updateProductsStereochem (ChemicalReaction *rxn)
void	RDKit::removeMappingNumbersFromReactions (const ChemicalReaction &rxn)