32 #ifndef __RD_REACTION_UTILS_H
33 #define __RD_REACTION_UTILS_H
46 const ChemicalReaction &rxn,
49 const ChemicalReaction &rxn,
53 const ChemicalReaction &rxn,
54 const ChemicalReaction &query_rxn);
57 const ChemicalReaction &rxn,
58 const ChemicalReaction &query_rxn);
61 const ChemicalReaction &rxn,
62 const ChemicalReaction &query_rxn);
65 const ChemicalReaction &rxn,
66 const ChemicalReaction &query_rxn,
bool includeAgents=
false);
void updateProductsStereochem(ChemicalReaction *rxn)
bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
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)