ReactionParser.h File Reference

#include <string>
#include <iostream>

Go to the source code of this file.

Classes
class	RDKit::ChemicalReactionParserException
	used to indicate an error in parsing reaction data More...
Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
Functions
ChemicalReaction *	RDKit::RxnBlockToChemicalReaction (const std::string &rxnBlock)
	Parse a text block in MDL rxn format into a ChemicalReaction.
ChemicalReaction *	RDKit::RxnFileToChemicalReaction (const std::string &fileName)
	Parse a file in MDL rxn format into a ChemicalReaction.
ChemicalReaction *	RDKit::RxnDataStreamToChemicalReaction (std::istream &rxnStream, unsigned int &line)
	Parse a text stream in MDL rxn format into a ChemicalReaction.
ChemicalReaction *	RDKit::RxnSmartsToChemicalReaction (const std::string &text, std::map< std::string, std::string > *replacements=0)
	Parse a string containing "Reaction SMARTS" into a ChemicalReaction.
std::string	RDKit::ChemicalReactionToRxnSmarts (ChemicalReaction &rxn)
	returns the reaction SMARTS for a reaction
std::string	RDKit::ChemicalReactionToRxnBlock (const ChemicalReaction &rxn)
	returns an RXN block for a reaction