ReactionParser.h

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//
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#ifndef __RD_REACTIONPARSER_H_21Aug2006__
#define __RD_REACTIONPARSER_H_21Aug2006__

#include <string>
#include <iostream>

namespace RDKit{
  class ChemicalReaction;
  
  //! used to indicate an error in parsing reaction data
  class ChemicalReactionParserException : public std::exception {
  public:
    //! construct with an error message
    explicit ChemicalReactionParserException(const char *msg) : _msg(msg) {};
    //! construct with an error message
    explicit ChemicalReactionParserException(const std::string msg) : _msg(msg) {};
    //! get the error message
    const char *message () const { return _msg.c_str(); };
    ~ChemicalReactionParserException () throw () {};
  private:
    std::string _msg;
  };
  
  
  
  //! Parse a text block in MDL rxn format into a ChemicalReaction 
  ChemicalReaction * RxnBlockToChemicalReaction(const std::string &rxnBlock);
  //! Parse a file in MDL rxn format into a ChemicalReaction 
  ChemicalReaction * RxnFileToChemicalReaction(const std::string &fileName);
//! Parse a text stream in MDL rxn format into a ChemicalReaction 
  ChemicalReaction * RxnDataStreamToChemicalReaction(std::istream &rxnStream,
                                                     unsigned int &line);
  
  //! Parse a string containing "Reaction SMARTS" into a ChemicalReaction
  /*!
   *  Our definition of Reaction SMARTS is something that looks a lot like
   *  reaction SMILES, except that SMARTS queries are allowed on the reactant
   *  side and that atom-map numbers are required (at least for now)
   */ 
  ChemicalReaction * RxnSmartsToChemicalReaction(const std::string &text);



}; // end of RDKit namespace

#endif

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