//
//  Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
//  All rights reserved.
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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);


} // end of RDKit namespace

#endif
