34 #ifndef __RD_REACTIONPARSER_H_21Aug2006__ 35 #define __RD_REACTIONPARSER_H_21Aug2006__ 41 class ChemicalReaction;
52 const char *
message()
const {
return _msg.c_str(); };
81 const std::string &text,
82 std::map<std::string, std::string> *replacements = 0,
83 bool useSmiles =
false);
101 bool canonical =
true);
111 bool separateAgents =
false);
ChemicalReactionParserException(const char *msg)
construct with an error message
used to indicate an error in parsing reaction data
~ChemicalReactionParserException()
This is a class for storing and applying general chemical reactions.
ChemicalReactionParserException(const std::string &msg)
construct with an error message
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * RxnMolToChemicalReaction(const ROMol &mol)
Parse a ROMol into a ChemicalReaction, RXN role must be set before.
RDKIT_CHEMREACTIONS_EXPORT std::string ChemicalReactionToRxnSmarts(const ChemicalReaction &rxn)
returns the reaction SMARTS for a reaction
RDKIT_CHEMREACTIONS_EXPORT ROMol * ChemicalReactionToRxnMol(const ChemicalReaction &rxn)
returns a ROMol with RXN roles used to describe the reaction
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * RxnDataStreamToChemicalReaction(std::istream &rxnStream, unsigned int &line)
Parse a text stream in MDL rxn format into a ChemicalReaction.
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * RxnFileToChemicalReaction(const std::string &fileName)
Parse a file in MDL rxn format into a ChemicalReaction.
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * RxnBlockToChemicalReaction(const std::string &rxnBlock)
Parse a text block in MDL rxn format into a ChemicalReaction.
RDKIT_CHEMREACTIONS_EXPORT std::string ChemicalReactionToRxnSmiles(const ChemicalReaction &rxn, bool canonical=true)
returns the reaction SMILES for a reaction
#define RDKIT_CHEMREACTIONS_EXPORT
const char * message() const
get the error message
RDKIT_CHEMREACTIONS_EXPORT std::string ChemicalReactionToRxnBlock(const ChemicalReaction &rxn, bool separateAgents=false)
returns an RXN block for a reaction
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * RxnSmartsToChemicalReaction(const std::string &text, std::map< std::string, std::string > *replacements=0, bool useSmiles=false)
Parse a string containing "Reaction SMARTS" into a ChemicalReaction.