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.

Classes
struct	RDKit::v2::MarvinParser::MrvParserParams
struct	RDKit::MrvWriterParams

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::v2
namespace	RDKit::v2::MarvinParser
namespace	RDKit::v1

Functions
RDKIT_MARVINPARSER_EXPORT bool	RDKit::v2::MarvinParser::MrvFileIsReaction (const std::string &fname)
RDKIT_MARVINPARSER_EXPORT bool	RDKit::v2::MarvinParser::MrvDataStreamIsReaction (std::istream &inStream)
RDKIT_MARVINPARSER_EXPORT bool	RDKit::v2::MarvinParser::MrvBlockIsReaction (const std::string &molmrvText)
RDKIT_MARVINPARSER_EXPORT std::unique_ptr< RWMol >	RDKit::v2::MarvinParser::MolFromMrvDataStream (std::istream &inStream, const MrvParserParams &params=MrvParserParams())
RDKIT_MARVINPARSER_EXPORT std::unique_ptr< RWMol >	RDKit::v2::MarvinParser::MolFromMrvBlock (const std::string &molmrvText, const MrvParserParams &params=MrvParserParams())
RDKIT_MARVINPARSER_EXPORT std::unique_ptr< RWMol >	RDKit::v2::MarvinParser::MolFromMrvFile (const std::string &fName, const MrvParserParams &params=MrvParserParams())
RDKIT_MARVINPARSER_EXPORT std::unique_ptr< ChemicalReaction >	RDKit::v2::MarvinParser::ReactionFromMrvDataStream (std::istream &inStream, const MrvParserParams &params=MrvParserParams())
RDKIT_MARVINPARSER_EXPORT std::unique_ptr< ChemicalReaction >	RDKit::v2::MarvinParser::ReactionFromMrvBlock (const std::string &molmrvText, const MrvParserParams &params=MrvParserParams())
RDKIT_MARVINPARSER_EXPORT std::unique_ptr< ChemicalReaction >	RDKit::v2::MarvinParser::ReactionFromMrvFile (const std::string &fName, const MrvParserParams &params=MrvParserParams())
bool	RDKit::v1::MrvFileIsReaction (const std::string &fname)
bool	RDKit::v1::MrvDataStreamIsReaction (std::istream *inStream)
bool	RDKit::v1::MrvDataStreamIsReaction (std::istream &inStream)
bool	RDKit::v1::MrvBlockIsReaction (const std::string &molmrvText)
RWMol *	RDKit::v1::MrvDataStreamToMol (std::istream *inStream, bool sanitize=false, bool removeHs=false)
RWMol *	RDKit::v1::MrvDataStreamToMol (std::istream &inStream, bool sanitize=false, bool removeHs=false)
RWMol *	RDKit::v1::MrvBlockToMol (const std::string &molmrvText, bool sanitize=false, bool removeHs=false)
RWMol *	RDKit::v1::MrvFileToMol (const std::string &fName, bool sanitize=false, bool removeHs=false)
ChemicalReaction *	RDKit::v1::MrvDataStreamToChemicalReaction (std::istream *inStream, bool sanitize=false, bool removeHs=false)
ChemicalReaction *	RDKit::v1::MrvDataStreamToChemicalReaction (std::istream &inStream, bool sanitize=false, bool removeHs=false)
ChemicalReaction *	RDKit::v1::MrvBlockToChemicalReaction (const std::string &molmrvText, bool sanitize=false, bool removeHs=false)
ChemicalReaction *	RDKit::v1::MrvFileToChemicalReaction (const std::string &fName, bool sanitize=false, bool removeHs=false)
RDKIT_MARVINPARSER_EXPORT void	RDKit::MolToMrvFile (const ROMol &mol, const std::string &fName, const MrvWriterParams &params, int confId=-1)
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, const MrvWriterParams &params, int confId=-1)
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)