RDKit::v2::CDXMLParser Namespace Reference

Classes
struct	CDXMLParserParams

Functions
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > >	MolsFromCDXMLDataStream (std::istream &inStream, const CDXMLParserParams &params=CDXMLParserParams())
	construct molecules from a CDXML file Note that the CDXML format is large and complex, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing.
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > >	MolsFromCDXMLFile (const std::string &filename, const CDXMLParserParams &params=CDXMLParserParams())
	construct molecules from a CDXML file Note that the CDXML format is large and complex, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing.
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > >	MolsFromCDXML (const std::string &cdxml, const CDXMLParserParams &params=CDXMLParserParams())
	construct molecules from a CDXML file Note that the CDXML format is large and complex, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing.

Function Documentation

MolsFromCDXML()

RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > RDKit::v2::CDXMLParser::MolsFromCDXML	(	const std::string &	cdxml,
		const CDXMLParserParams &	params = CDXMLParserParams()
	)

construct molecules from a CDXML file Note that the CDXML format is large and complex, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing.

Parameters

cdxml	- string containing the mol block
params	- parameters controlling the parsing and post-processing

MolsFromCDXMLDataStream()

RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > RDKit::v2::CDXMLParser::MolsFromCDXMLDataStream	(	std::istream &	inStream,
		const CDXMLParserParams &	params = CDXMLParserParams()
	)

construct molecules from a CDXML file Note that the CDXML format is large and complex, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing.

Parameters

inStream	- string containing the mol block
params	- parameters controlling the parsing and post-processing

MolsFromCDXMLFile()

RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > RDKit::v2::CDXMLParser::MolsFromCDXMLFile	(	const std::string &	filename,
		const CDXMLParserParams &	params = CDXMLParserParams()
	)

construct molecules from a CDXML file Note that the CDXML format is large and complex, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing.

Parameters

fileName	- cdxml fileName
params	- parameters controlling the parsing and post-processing