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(
44  const ChemicalReaction &rxn, ReactionMoleculeType t);
45 RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getEndIterator(
46  const ChemicalReaction &rxn, ReactionMoleculeType t);
47 
49  const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
50 
52  const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
53 
55  const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
56 
58  const ChemicalReaction &rxn, const ChemicalReaction &query_rxn,
59  bool includeAgents = false);
60 
62  const ChemicalReaction &rxn);
63 
65  const ROMol &mol, double agentThreshold);
66 
67 RDKIT_CHEMREACTIONS_EXPORT void updateProductsStereochem(ChemicalReaction *rxn);
68 
70  const ChemicalReaction &rxn);
71 
72 } // namespace RDKit
73 
74 #endif
RDKit::Agent
@ Agent
Definition: ReactionUtils.h:41
RDKit::updateProductsStereochem
RDKIT_CHEMREACTIONS_EXPORT void updateProductsStereochem(ChemicalReaction *rxn)
RDKit::hasProductTemplateSubstructMatch
RDKIT_CHEMREACTIONS_EXPORT bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKit::hasReactantTemplateSubstructMatch
RDKIT_CHEMREACTIONS_EXPORT bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKit::getStartIterator
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
Reaction.h
RDKit::getEndIterator
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
RDKit::isReactionTemplateMoleculeAgent
RDKIT_CHEMREACTIONS_EXPORT bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold)
RDKit::ReactionMoleculeType
ReactionMoleculeType
Definition: ReactionUtils.h:41
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::Reactant
@ Reactant
Definition: ReactionUtils.h:41
RDKit::hasReactionAtomMapping
RDKIT_CHEMREACTIONS_EXPORT bool hasReactionAtomMapping(const ChemicalReaction &rxn)
RDKit::hasAgentTemplateSubstructMatch
RDKIT_CHEMREACTIONS_EXPORT bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKIT_CHEMREACTIONS_EXPORT
#define RDKIT_CHEMREACTIONS_EXPORT
Definition: export.h:60
RDKit::Product
@ Product
Definition: ReactionUtils.h:41
RDKit::removeMappingNumbersFromReactions
RDKIT_CHEMREACTIONS_EXPORT void removeMappingNumbersFromReactions(const ChemicalReaction &rxn)
export.h
RDKit::hasReactionSubstructMatch
RDKIT_CHEMREACTIONS_EXPORT bool hasReactionSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false)