RDKit
Open-source cheminformatics and machine learning.
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MarvinParser.h File Reference
#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include <string>
#include <iostream>

Go to the source code of this file.

Namespaces

namespace  RDKit
 Std stuff.
 

Functions

RDKIT_MARVINPARSER_EXPORT bool RDKit::MrvFileIsReaction (const std::string &fname)
 
RDKIT_MARVINPARSER_EXPORT bool RDKit::MrvDataStreamIsReaction (std::istream *inStream)
 
RDKIT_MARVINPARSER_EXPORT bool RDKit::MrvDataStreamIsReaction (std::istream &inStream)
 
RDKIT_MARVINPARSER_EXPORT bool RDKit::MrvBlockIsReaction (const std::string &molmrvText)
 
RDKIT_MARVINPARSER_EXPORT RWMolRDKit::MrvDataStreamToMol (std::istream *inStream, bool sanitize=false, bool removeHs=false)
 
RDKIT_MARVINPARSER_EXPORT RWMolRDKit::MrvDataStreamToMol (std::istream &inStream, bool sanitize=false, bool removeHs=false)
 
RDKIT_MARVINPARSER_EXPORT RWMolRDKit::MrvBlockToMol (const std::string &molmrvText, bool sanitize=false, bool removeHs=false)
 
RDKIT_MARVINPARSER_EXPORT RWMolRDKit::MrvFileToMol (const std::string &fName, bool sanitize=false, bool removeHs=false)
 
RDKIT_MARVINPARSER_EXPORT ChemicalReactionRDKit::MrvDataStreamToChemicalReaction (std::istream *inStream, bool sanitize=false, bool removeHs=false)
 
RDKIT_MARVINPARSER_EXPORT ChemicalReactionRDKit::MrvDataStreamToChemicalReaction (std::istream &inStream, bool sanitize=false, bool removeHs=false)
 
RDKIT_MARVINPARSER_EXPORT ChemicalReactionRDKit::MrvBlockToChemicalReaction (const std::string &molmrvText, bool sanitize=false, bool removeHs=false)
 
RDKIT_MARVINPARSER_EXPORT ChemicalReactionRDKit::MrvFileToChemicalReaction (const std::string &fName, bool sanitize=false, bool removeHs=false)
 
RDKIT_MARVINPARSER_EXPORT void RDKit::MolToMrvFile (const ROMol &mol, const std::string &fName, bool includeStereo=true, int confId=-1, bool kekulize=true, bool prettyPrint=false)
 
RDKIT_MARVINPARSER_EXPORT std::string RDKit::MolToMrvBlock (const ROMol &mol, bool includeStereo=true, int confId=-1, bool kekulize=true, bool prettyPrint=false)
 
RDKIT_MARVINPARSER_EXPORT std::string RDKit::ChemicalReactionToMrvBlock (const ChemicalReaction &rxn, bool prettyPrint=false)
 
RDKIT_MARVINPARSER_EXPORT void RDKit::ChemicalReactionToMrvFile (const ChemicalReaction &rxn, const std::string &fName, bool prettyPrint=false)