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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)

   \param text          the SMARTS to convert
   \param replacements  a string->string map of replacement strings.
                        \see SmilesToMol for more information about replacements
   \param useSmiles     if set, the SMILES parser will be used instead of the
   SMARTS
                         parserfor the individual components
 */
ChemicalReaction *RxnSmartsToChemicalReaction(
    const std::string &text,
    std::map<std::string, std::string> *replacements = 0,
    bool useSmiles = false);

//! Parse a ROMol into a ChemicalReaction, RXN role must be set before
/*!
   Alternative to build a reaction from a molecule (fragments) which have RXN
   roles
   set as atom properties: common_properties::molRxnRole (1=reactant, 2=product,
   3=agent)

   \param mol           ROMol with RXN roles set
 */
ChemicalReaction *RxnMolToChemicalReaction(const ROMol &mol);

//! returns the reaction SMARTS for a reaction
std::string ChemicalReactionToRxnSmarts(const ChemicalReaction &rxn);

//! returns the reaction SMILES for a reaction
std::string ChemicalReactionToRxnSmiles(const ChemicalReaction &rxn,
                                        bool canonical = true);

//! returns an RXN block for a reaction
/*!
   \param rxn            chemical reaction
   \param separateAgents flag to decide if agents were put in a seperate block,
                         otherwise they were included in the reactants block
   (default)
 */
std::string ChemicalReactionToRxnBlock(const ChemicalReaction &rxn,
                                       bool separateAgents = false);

//! returns a ROMol with RXN roles used to describe the reaction
ROMol *ChemicalReactionToRxnMol(const ChemicalReaction &rxn);

};  // end of RDKit namespace

#endif
