RDKit
Open-source cheminformatics and machine learning.
ReactionUtils.h
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32 
33 #ifndef __RD_REACTION_UTILS_H
34 #define __RD_REACTION_UTILS_H
35 
37 
38 namespace RDKit {
39 
41 
42 MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn,
44 MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn,
46 
48  const ChemicalReaction &query_rxn);
49 
51  const ChemicalReaction &query_rxn);
52 
54  const ChemicalReaction &query_rxn);
55 
57  const ChemicalReaction &query_rxn,
58  bool includeAgents = false);
59 
61 
62 bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold);
63 
65 
67 
68 } // end of RDKit namespace
69 
70 #endif
void removeMappingNumbersFromReactions(const ChemicalReaction &rxn)
void updateProductsStereochem(ChemicalReaction *rxn)
bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
This is a class for storing and applying general chemical reactions.
Definition: Reaction.h:116
bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:106
bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
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)
ReactionMoleculeType
Definition: ReactionUtils.h:40