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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <string>
#include <iostream>
#include <fstream>
#include <sstream>
#include <boost/format.hpp>
#include <RDGeneral/BadFileException.h>
#include <RDGeneral/FileParseException.h>
Go to the source code of this file.
Classes | |
class | RDKit::ChemicalReactionParserException |
used to indicate an error in parsing reaction data More... | |
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::PNGData | |
Tags used for PNG metadata. | |
Functions | |
Reaction SMARTS/SMILES Support | |
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * | RDKit::RxnSmartsToChemicalReaction (const std::string &text, std::map< std::string, std::string > *replacements=nullptr, bool useSmiles=false) |
Parse a string containing "Reaction SMARTS" into a ChemicalReaction. More... | |
RDKIT_CHEMREACTIONS_EXPORT std::string | RDKit::ChemicalReactionToRxnSmarts (const ChemicalReaction &rxn) |
returns the reaction SMARTS for a reaction More... | |
RDKIT_CHEMREACTIONS_EXPORT std::string | RDKit::ChemicalReactionToRxnSmiles (const ChemicalReaction &rxn, bool canonical=true) |
returns the reaction SMILES for a reaction More... | |
Reaction Mol Support | |
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * | RDKit::RxnMolToChemicalReaction (const ROMol &mol) |
Parse a ROMol into a ChemicalReaction, RXN role must be set before. More... | |
RDKIT_CHEMREACTIONS_EXPORT ROMol * | RDKit::ChemicalReactionToRxnMol (const ChemicalReaction &rxn) |
returns a ROMol with RXN roles used to describe the reaction More... | |
MDL rxn Support | |
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * | RDKit::RxnBlockToChemicalReaction (const std::string &rxnBlock, bool sanitize=false, bool removeHs=false, bool strictParsing=true) |
Parse a text block in MDL rxn format into a ChemicalReaction. More... | |
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * | RDKit::RxnFileToChemicalReaction (const std::string &fileName, bool sanitize=false, bool removeHs=false, bool strictParsing=true) |
Parse a file in MDL rxn format into a ChemicalReaction. More... | |
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * | RDKit::RxnDataStreamToChemicalReaction (std::istream &rxnStream, unsigned int &line, bool sanitize=false, bool removeHs=false, bool strictParsing=true) |
Parse a text stream in MDL rxn format into a ChemicalReaction. More... | |
RDKIT_CHEMREACTIONS_EXPORT std::string | RDKit::ChemicalReactionToRxnBlock (const ChemicalReaction &rxn, bool separateAgents=false) |
returns an rxn block for a reaction More... | |
PNG Support | |
RDKIT_CHEMREACTIONS_EXPORT ChemicalReaction * | RDKit::PNGStreamToChemicalReaction (std::istream &pngStream) |
constructs a ChemicalReaction from the metadata in a PNG stream More... | |
ChemicalReaction * | RDKit::PNGStringToChemicalReaction (const std::string &data) |
constructs a ChemicalReaction from the metadata in a PNG string See PNGStreamToChemicalReaction() for more details More... | |
ChemicalReaction * | RDKit::PNGFileToChemicalReaction (const std::string &fname) |
constructs a ChemicalReaction from the metadata in a PNG file See PNGStreamToChemicalReaction() for more details More... | |
RDKIT_CHEMREACTIONS_EXPORT std::string | RDKit::addChemicalReactionToPNGStream (const ChemicalReaction &rxn, std::istream &iStream, bool includePkl=true, bool includeSmiles=true, bool includeSmarts=false, bool includeRxn=false) |
adds metadata for a ChemicalReaction to the data from a PNG stream. The modified PNG data is returned. More... | |
std::string | RDKit::addChemicalReactionToPNGString (const ChemicalReaction &rxn, const std::string &pngString, bool includePkl=true, bool includeSmiles=true, bool includeSmarts=false, bool includeRxn=false) |
adds metadata for a ChemicalReaction to the data from a PNG string. See addChemicalReactionToPNGStream() for more details. More... | |
std::string | RDKit::addChemicalReactionToPNGFile (const ChemicalReaction &rxn, const std::string &fname, bool includePkl=true, bool includeSmiles=true, bool includeSmarts=false, bool includeRxn=false) |
adds metadata for a ChemicalReaction to the data from a PNG string. See addChemicalReactionToPNGStream() for more details. More... | |
Variables | |
RDKIT_CHEMREACTIONS_EXPORT const std::string | RDKit::PNGData::rxnSmilesTag |
RDKIT_CHEMREACTIONS_EXPORT const std::string | RDKit::PNGData::rxnSmartsTag |
RDKIT_CHEMREACTIONS_EXPORT const std::string | RDKit::PNGData::rxnRxnTag |
RDKIT_CHEMREACTIONS_EXPORT const std::string | RDKit::PNGData::rxnPklTag |