ReactionUtils.h

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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