RDKit
Open-source cheminformatics and machine learning.
ReactionParser.h File Reference
#include <string>
#include <iostream>

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Classes

class  RDKit::ChemicalReactionParserException
 used to indicate an error in parsing reaction data More...
 

Namespaces

 RDKit
 Std stuff.
 

Functions

ChemicalReaction * RDKit::RxnBlockToChemicalReaction (const std::string &rxnBlock)
 Parse a text block in MDL rxn format into a ChemicalReaction. More...
 
ChemicalReaction * RDKit::RxnFileToChemicalReaction (const std::string &fileName)
 Parse a file in MDL rxn format into a ChemicalReaction. More...
 
ChemicalReaction * RDKit::RxnDataStreamToChemicalReaction (std::istream &rxnStream, unsigned int &line)
 Parse a text stream in MDL rxn format into a ChemicalReaction. More...
 
ChemicalReaction * RDKit::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. More...
 
ChemicalReaction * RDKit::RxnMolToChemicalReaction (const ROMol &mol)
 Parse a ROMol into a ChemicalReaction, RXN role must be set before. More...
 
std::string RDKit::ChemicalReactionToRxnSmarts (const ChemicalReaction &rxn)
 returns the reaction SMARTS for a reaction More...
 
std::string RDKit::ChemicalReactionToRxnSmiles (const ChemicalReaction &rxn, bool canonical=true)
 returns the reaction SMILES for a reaction More...
 
std::string RDKit::ChemicalReactionToRxnBlock (const ChemicalReaction &rxn, bool separateAgents=false)
 returns an RXN block for a reaction More...
 
ROMol * RDKit::ChemicalReactionToRxnMol (const ChemicalReaction &rxn)
 returns a ROMol with RXN roles used to describe the reaction More...