RDKit
Open-source cheminformatics and machine learning.
ReactionUtils.h
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31 
32 #ifndef __RD_REACTION_UTILS_H
33 #define __RD_REACTION_UTILS_H
34 
36 
37 namespace RDKit{
38 
43  };
44 
45  MOL_SPTR_VECT::const_iterator getStartIterator(
46  const ChemicalReaction &rxn,
48  MOL_SPTR_VECT::const_iterator getEndIterator(
49  const ChemicalReaction &rxn,
51 
53  const ChemicalReaction &rxn,
54  const ChemicalReaction &query_rxn);
55 
57  const ChemicalReaction &rxn,
58  const ChemicalReaction &query_rxn);
59 
61  const ChemicalReaction &rxn,
62  const ChemicalReaction &query_rxn);
63 
65  const ChemicalReaction &rxn,
66  const ChemicalReaction &query_rxn, bool includeAgents=false);
67 
69 
70  bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold);
71 
73 
74 
75 } // end of RDKit namespace
76 
77 #endif
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:113
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:105
bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
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:39