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RDKit
Open-source cheminformatics and machine learning.
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#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 | |
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. 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... | |