RDKit: ReactionUtils.h Source File

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ReactionUtils.h
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1 //
2 // Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
3 // All rights reserved.
4 //
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14 // with the distribution.
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32
33 #ifndef __RD_REACTION_UTILS_H
34 #define __RD_REACTION_UTILS_H
35
36 #include <GraphMol/ChemReactions/Reaction.h>
37
38 namespace RDKit {
39
40 enum ReactionMoleculeType { Reactant, Product, Agent };
41
42 MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn,
43 ReactionMoleculeType t);
44 MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn,
45 ReactionMoleculeType t);
46
47 bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn,
48 const ChemicalReaction &query_rxn);
49
50 bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn,
51 const ChemicalReaction &query_rxn);
52
53 bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn,
54 const ChemicalReaction &query_rxn);
55
56 bool hasReactionSubstructMatch(const ChemicalReaction &rxn,
57 const ChemicalReaction &query_rxn,
58 bool includeAgents = false);
59
60 bool hasReactionAtomMapping(const ChemicalReaction &rxn);
61
62 bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold);
63
64 void updateProductsStereochem(ChemicalReaction *rxn);
65
66 void removeMappingNumbersFromReactions(const ChemicalReaction &rxn);
67
68 } // end of RDKit namespace
69
70 #endif
RDKit::removeMappingNumbersFromReactions
void removeMappingNumbersFromReactions(const ChemicalReaction &rxn)
RDKit::Agent
Definition: ReactionUtils.h:40
RDKit::updateProductsStereochem
void updateProductsStereochem(ChemicalReaction *rxn)
RDKit::hasAgentTemplateSubstructMatch
bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKit::ChemicalReaction
This is a class for storing and applying general chemical reactions.
Definition: Reaction.h:116
RDKit::hasProductTemplateSubstructMatch
bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:103
RDKit::isReactionTemplateMoleculeAgent
bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold)
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::getStartIterator
MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
RDKit::Product
Definition: ReactionUtils.h:40
RDKit::getEndIterator
MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
Reaction.h
RDKit::hasReactantTemplateSubstructMatch
bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKit::Reactant
Definition: ReactionUtils.h:40
RDKit::hasReactionSubstructMatch
bool hasReactionSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false)
RDKit::hasReactionAtomMapping
bool hasReactionAtomMapping(const ChemicalReaction &rxn)
RDKit::ReactionMoleculeType
ReactionMoleculeType
Definition: ReactionUtils.h:40