RDKit::v2::CDXMLParser Namespace Reference

Classes
struct	CDXMLParserParams

Enumerations
enum class	CDXMLFormat { CDXML = 0 , CDX = 1 , Auto = 2 }

Functions
RDKIT_FILEPARSERS_EXPORT bool	hasChemDrawCDXSupport ()
	Returns true if the RDKit was build with ChemDraw CDX support.
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > >	MolsFromCDXMLDataStream (std::istream &inStream, const CDXMLParserParams &params=CDXMLParserParams())
	construct molecules from a CDXML file The RDKit is optionally built with the Revvity ChemDraw parser If this is available, CDX and CDXML can be read, see CDXMLParserParams 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. Note: If the ChemDraw extensions are available, this auto detects between CDXML and CDX
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > >	MolsFromCDXMLFile (const std::string &filename, const CDXMLParserParams &params=CDXMLParserParams(true, true, CDXMLFormat::Auto))
	construct molecules from a CDXML file The RDKit is optionally built with the Revvity ChemDraw parser If this is available, CDX and CDXML can be read, see CDXMLParserParams 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(true, true, v2::CDXMLParser::CDXMLFormat::Auto))
	construct molecules from a CDXML block The RDKit is optionally built with the Revvity ChemDraw parser If this is available, CDX and CDXML can be read, see CDXMLParserParams 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. Note: If the ChemDraw extensions are available, CDXMLFormat::Auto attempts to see if the input string is CDXML or CDX
RDKIT_FILEPARSERS_EXPORT std::string	MolToCDXMLBlock (const RWMol &mol, CDXMLFormat format=CDXMLFormat::CDXML)
	write a CDX or CDXML block from a molecule The RDKit is optionally built with the Revvity ChemDraw parser If this is available, CDX and CDXML can be written 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. Note: If the ChemDraw extensions are unavailable, an exception will be thrown please use the support function hasChemDrawCDXSupport() to check whether ChemDraw writing support is enabled. Note: For CDXML the contents of the std::string are UTF-8 For CDX they are the binary bytes.

Enumeration Type Documentation

CDXMLFormat

enum class RDKit::v2::CDXMLParser::CDXMLFormat

strong

Enumerator
CDXML
CDX
Auto

Definition at line 24 of file CDXMLParser.h.

Function Documentation

hasChemDrawCDXSupport()

RDKIT_FILEPARSERS_EXPORT bool RDKit::v2::CDXMLParser::hasChemDrawCDXSupport

(

)

Returns true if the RDKit was build with ChemDraw CDX support.

References RDKIT_FILEPARSERS_EXPORT.

MolsFromCDXML()

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

construct molecules from a CDXML block The RDKit is optionally built with the Revvity ChemDraw parser If this is available, CDX and CDXML can be read, see CDXMLParserParams 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. Note: If the ChemDraw extensions are available, CDXMLFormat::Auto attempts to see if the input string is CDXML or CDX

Parameters

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

References Auto, and RDKIT_FILEPARSERS_EXPORT.

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 The RDKit is optionally built with the Revvity ChemDraw parser If this is available, CDX and CDXML can be read, see CDXMLParserParams 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. Note: If the ChemDraw extensions are available, this auto detects between CDXML and CDX

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(true, true, CDXMLFormat::Auto) )

construct molecules from a CDXML file The RDKit is optionally built with the Revvity ChemDraw parser If this is available, CDX and CDXML can be read, see CDXMLParserParams 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

References Auto, and RDKIT_FILEPARSERS_EXPORT.

MolToCDXMLBlock()

RDKIT_FILEPARSERS_EXPORT std::string RDKit::v2::CDXMLParser::MolToCDXMLBlock	(	const RWMol &	mol,
		CDXMLFormat	format = CDXMLFormat::CDXML )

write a CDX or CDXML block from a molecule The RDKit is optionally built with the Revvity ChemDraw parser If this is available, CDX and CDXML can be written 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. Note: If the ChemDraw extensions are unavailable, an exception will be thrown please use the support function hasChemDrawCDXSupport() to check whether ChemDraw writing support is enabled. Note: For CDXML the contents of the std::string are UTF-8 For CDX they are the binary bytes.

Parameters

mol	- Molecule to write
format	- CDXMLFormat to use, CDX or CDXML (default)

References CDXML, and RDKIT_FILEPARSERS_EXPORT.