RDKit::v2::ReactionParser Namespace Reference

Classes
struct	ReactionSmartsParserParams

Functions
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction >	ReactionFromSmarts (const std::string &smarts, const ReactionSmartsParserParams &params=ReactionSmartsParserParams())
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction >	ReactionFromSmiles (const std::string &smarts, const ReactionSmartsParserParams &params=ReactionSmartsParserParams())
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction >	ReactionFromRxnBlock (const std::string &rxnBlock, const FileParsers::MolFileParserParams &params=FileParsers::MolFileParserParams())
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction >	ReactionFromRxnFile (const std::string &fileName, const FileParsers::MolFileParserParams &params=FileParsers::MolFileParserParams())
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction >	ReactionFromRxnDataStream (std::istream &rxnStream, unsigned int &line, const FileParsers::MolFileParserParams &params=FileParsers::MolFileParserParams())
RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction >	ReactionFromPNGStream (std::istream &pngStream)
	constructs a ChemicalReaction from the metadata in a PNG stream
std::unique_ptr< ChemicalReaction >	ReactionFromPNGString (const std::string &data)
	constructs a ChemicalReaction from the metadata in a PNG string See PNGStreamToChemicalReaction() for more details
std::unique_ptr< ChemicalReaction >	ReactionFromPNGFile (const std::string &fname)
	constructs a ChemicalReaction from the metadata in a PNG file See PNGStreamToChemicalReaction() for more details

Function Documentation

ReactionFromPNGFile()

std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromPNGFile ( const std::string & fname )

inline

constructs a ChemicalReaction from the metadata in a PNG file See PNGStreamToChemicalReaction() for more details

Definition at line 276 of file ReactionParser.h.

References ReactionFromPNGFile(), and ReactionFromPNGStream().

Referenced by ReactionFromPNGFile().

ReactionFromPNGStream()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromPNGStream

(

std::istream &

pngStream

)

constructs a ChemicalReaction from the metadata in a PNG stream

Looks through the metadata in the PNG to find the first tag that matches one of the tags in RDKit::PNGData. A reaction is constructed from this chunk.

Throws a FileParseException if no suitable tag is found.

References ReactionFromPNGStream().

Referenced by ReactionFromPNGFile(), ReactionFromPNGStream(), and ReactionFromPNGString().

ReactionFromPNGString()

std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromPNGString ( const std::string & data )

inline

constructs a ChemicalReaction from the metadata in a PNG string See PNGStreamToChemicalReaction() for more details

Definition at line 269 of file ReactionParser.h.

References ReactionFromPNGStream(), and ReactionFromPNGString().

Referenced by ReactionFromPNGString().

ReactionFromRxnBlock()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnBlock	(	const std::string &	rxnBlock,
		const FileParsers::MolFileParserParams &	params = FileParsers::MolFileParserParams() )

References ReactionFromRxnBlock().

Referenced by ReactionFromRxnBlock().

ReactionFromRxnDataStream()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnDataStream	(	std::istream &	rxnStream,
		unsigned int &	line,
		const FileParsers::MolFileParserParams &	params = FileParsers::MolFileParserParams() )

References ReactionFromRxnDataStream().

Referenced by ReactionFromRxnDataStream().

ReactionFromRxnFile()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromRxnFile	(	const std::string &	fileName,
		const FileParsers::MolFileParserParams &	params = FileParsers::MolFileParserParams() )

References ReactionFromRxnFile().

Referenced by ReactionFromRxnFile().

ReactionFromSmarts()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromSmarts	(	const std::string &	smarts,
		const ReactionSmartsParserParams &	params = ReactionSmartsParserParams() )

References ReactionFromSmarts().

Referenced by ReactionFromSmarts().

ReactionFromSmiles()

RDKIT_CHEMREACTIONS_EXPORT std::unique_ptr< ChemicalReaction > RDKit::v2::ReactionParser::ReactionFromSmiles	(	const std::string &	smarts,
		const ReactionSmartsParserParams &	params = ReactionSmartsParserParams() )

References ReactionFromSmiles().

Referenced by ReactionFromSmiles().