#include <RDGeneral/export.h>
#include <RDGeneral/types.h>
#include <string>
#include <vector>

Go to the source code of this file.

Classes
struct	RDKit::v2::CDXMLParser::CDXMLParserParams

Namespaces
namespace	RDKit
	Std stuff.

namespace	RDKit::v2

namespace	RDKit::v2::CDXMLParser

namespace	RDKit::v1

Enumerations
enum class	RDKit::v2::CDXMLParser::CDXMLFormat { RDKit::v2::CDXMLParser::CDXML = 0 , RDKit::v2::CDXMLParser::CDX = 1 , RDKit::v2::CDXMLParser::Auto = 2 }

Functions
RDKIT_FILEPARSERS_EXPORT bool	RDKit::v2::CDXMLParser::hasChemDrawCDXSupport ()
	Returns true if the RDKit was build with ChemDraw CDX support.

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

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.

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

std::vector< std::unique_ptr< RWMol > >	RDKit::v1::CDXMLDataStreamToMols (std::istream &inStream, bool sanitize=true, bool removeHs=true)
	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. Note: If the ChemDraw extensions are available, this auto detects between CDXML and CDX

std::vector< std::unique_ptr< RWMol > >	RDKit::v1::CDXMLFileToMols (const std::string &filename, bool sanitize=true, bool removeHs=true)
	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. Note: If the ChemDraw extensions are available, This function uses the file extension to determine the file type, .cdx or .cdxml If not, it defaults to CDXML

std::vector< std::unique_ptr< RWMol > >	RDKit::v1::CDXMLToMols (const std::string &cdxml, bool sanitize=true, bool removeHs=true)
	construct molecules from a CDXML block 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: to parse CDX files see the CDXParserParams variant of this function

Classes

Namespaces

Enumerations

Functions