32 #ifndef __RD_REACTION_UTILS_H 33 #define __RD_REACTION_UTILS_H
void updateProductsStereochem(ChemicalReaction *rxn)
bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
This is a class for storing and applying general chemical reactions.
bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
ROMol is a molecule class that is intended to have a fixed topology.
bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold)
Includes a bunch of functionality for handling Atom and Bond queries.
MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
bool hasReactionSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false)
bool hasReactionAtomMapping(const ChemicalReaction &rxn)