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//
5// Redistribution and use in source and binary forms, with or without
6// modification, are permitted provided that the following conditions are
7// met:
8//
9// * Redistributions of source code must retain the above copyright
10// notice, this list of conditions and the following disclaimer.
11// * Redistributions in binary form must reproduce the above
12// copyright notice, this list of conditions and the following
13// disclaimer in the documentation and/or other materials provided
14// with the distribution.
15// * Neither the name of Novartis Institutes for BioMedical Research Inc.
16// nor the names of its contributors may be used to endorse or promote
17// products derived from this software without specific prior written
18// permission.
19//
20// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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31//
32
33#include <RDGeneral/export.h>
34#ifndef __RD_REACTION_UTILS_H
35#define __RD_REACTION_UTILS_H
36
37#include <GraphMol/ChemReactions/Reaction.h>
38
39namespace RDKit {
40
41 enum ReactionMoleculeType { Reactant, Product, Agent };
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
48 RDKIT_CHEMREACTIONS_EXPORT bool hasReactantTemplateSubstructMatch(
49 const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
50
51 RDKIT_CHEMREACTIONS_EXPORT bool hasProductTemplateSubstructMatch(
52 const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
53
54 RDKIT_CHEMREACTIONS_EXPORT bool hasAgentTemplateSubstructMatch(
55 const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
56
57 RDKIT_CHEMREACTIONS_EXPORT bool hasReactionSubstructMatch(
58 const ChemicalReaction &rxn, const ChemicalReaction &query_rxn,
59 bool includeAgents = false);
60
61 RDKIT_CHEMREACTIONS_EXPORT bool hasReactionAtomMapping(
62 const ChemicalReaction &rxn);
63
64 RDKIT_CHEMREACTIONS_EXPORT bool isReactionTemplateMoleculeAgent(
65 const ROMol &mol, double agentThreshold);
66
67 RDKIT_CHEMREACTIONS_EXPORT void updateProductsStereochem(ChemicalReaction *rxn);
68
69 RDKIT_CHEMREACTIONS_EXPORT void removeMappingNumbersFromReactions(
70 const ChemicalReaction &rxn);
71
72} // namespace RDKit
73
74#endif
Reaction.h
RDKit::ChemicalReaction
This is a class for storing and applying general chemical reactions.
Definition Reaction.h:121
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_CHEMREACTIONS_EXPORT
#define RDKIT_CHEMREACTIONS_EXPORT
Definition export.h:57
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::hasReactionAtomMapping
RDKIT_CHEMREACTIONS_EXPORT bool hasReactionAtomMapping(const ChemicalReaction &rxn)
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::updateProductsStereochem
RDKIT_CHEMREACTIONS_EXPORT void updateProductsStereochem(ChemicalReaction *rxn)
RDKit::hasProductTemplateSubstructMatch
RDKIT_CHEMREACTIONS_EXPORT bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKit::ReactionMoleculeType
ReactionMoleculeType
Definition ReactionUtils.h:41
RDKit::Product
@ Product
Definition ReactionUtils.h:41
RDKit::Reactant
@ Reactant
Definition ReactionUtils.h:41
RDKit::Agent
@ Agent
Definition ReactionUtils.h:41
RDKit::hasReactionSubstructMatch
RDKIT_CHEMREACTIONS_EXPORT bool hasReactionSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false)
RDKit::getStartIterator
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
RDKit::hasAgentTemplateSubstructMatch
RDKIT_CHEMREACTIONS_EXPORT bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKit::hasReactantTemplateSubstructMatch
RDKIT_CHEMREACTIONS_EXPORT bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKit::removeMappingNumbersFromReactions
RDKIT_CHEMREACTIONS_EXPORT void removeMappingNumbersFromReactions(const ChemicalReaction &rxn)