ReactionUtils.h

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#ifndef __RD_REACTION_UTILS_H
#define __RD_REACTION_UTILS_H

#include <GraphMol/ChemReactions/Reaction.h>

namespace RDKit {

enum ReactionMoleculeType { Reactant, Product, Agent };

MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn,
                                               ReactionMoleculeType t);
MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn,
                                             ReactionMoleculeType t);

bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn,
                                       const ChemicalReaction &query_rxn);

bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn,
                                      const ChemicalReaction &query_rxn);

bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn,
                                    const ChemicalReaction &query_rxn);

bool hasReactionSubstructMatch(const ChemicalReaction &rxn,
                               const ChemicalReaction &query_rxn,
                               bool includeAgents = false);

bool hasReactionAtomMapping(const ChemicalReaction &rxn);

bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold);

void updateProductsStereochem(ChemicalReaction *rxn);

void removeMappingNumbersFromReactions(const ChemicalReaction &rxn);

}  // end of RDKit namespace

#endif