RDKit
Open-source cheminformatics and machine learning.
ReactionUtils.h
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32 
33 #include <RDGeneral/export.h>
34 #ifndef __RD_REACTION_UTILS_H
35 #define __RD_REACTION_UTILS_H
36 
38 
39 namespace RDKit {
40 
42 
43 RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn,
45 RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn,
47 
49  const ChemicalReaction &query_rxn);
50 
52  const ChemicalReaction &query_rxn);
53 
55  const ChemicalReaction &query_rxn);
56 
58  const ChemicalReaction &query_rxn,
59  bool includeAgents = false);
60 
62 
63 RDKIT_CHEMREACTIONS_EXPORT bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold);
64 
66 
68 
69 } // end of RDKit namespace
70 
71 #endif
RDKIT_CHEMREACTIONS_EXPORT void removeMappingNumbersFromReactions(const ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold)
This is a class for storing and applying general chemical reactions.
Definition: Reaction.h:118
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
RDKIT_CHEMREACTIONS_EXPORT bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKIT_CHEMREACTIONS_EXPORT bool hasReactionSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false)
RDKIT_CHEMREACTIONS_EXPORT void updateProductsStereochem(ChemicalReaction *rxn)
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
Std stuff.
Definition: Atom.h:30
RDKIT_CHEMREACTIONS_EXPORT bool hasReactionAtomMapping(const ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
#define RDKIT_CHEMREACTIONS_EXPORT
Definition: export.h:60
ReactionMoleculeType
Definition: ReactionUtils.h:41
RDKIT_CHEMREACTIONS_EXPORT bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)