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ReactionUtils.h
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//
// Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written
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//
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#include <RDGeneral/export.h>
#ifndef __RD_REACTION_UTILS_H
#define __RD_REACTION_UTILS_H
#include <GraphMol/ChemReactions/Reaction.h>
namespace RDKit {
enum ReactionMoleculeType { Reactant, Product, Agent };
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getStartIterator(
const ChemicalReaction &rxn, ReactionMoleculeType t);
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 hasProductTemplateSubstructMatch(
const ChemicalReaction &rxn, const ChemicalReaction &query_rxn);
RDKIT_CHEMREACTIONS_EXPORT bool hasAgentTemplateSubstructMatch(
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 bool hasReactionAtomMapping(
const ChemicalReaction &rxn);
RDKIT_CHEMREACTIONS_EXPORT bool isReactionTemplateMoleculeAgent(
const ROMol &mol, double agentThreshold);
RDKIT_CHEMREACTIONS_EXPORT void updateProductsStereochem(ChemicalReaction *rxn);
RDKIT_CHEMREACTIONS_EXPORT void removeMappingNumbersFromReactions(
const ChemicalReaction &rxn);
} // namespace RDKit
#endif
Reaction.h
RDKit::ChemicalReaction
This is a class for storing and applying general chemical reactions.
Definition Reaction.h:122
RDKit::ROMol
Definition ROMol.h:319
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)