RDKit::v2::FileParsers Namespace Reference

Classes
class	ForwardSDMolSupplier
struct	Mol2ParserParams
struct	MolFileParserParams
class	MolFileUnhandledFeatureException
class	MolSupplier
struct	PDBParserParams
class	SDMolSupplier
class	SmilesMolSupplier
	lazy file parser for Smiles tables More...
struct	SmilesMolSupplierParams
class	TDTMolSupplier
	lazy file parser for TDT files More...
struct	TDTMolSupplierParams
struct	TPLParserParams

Enumerations
enum	Mol2Type { CORINA = 0 }

Functions
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromMolDataStream (std::istream &inStream, unsigned int &line, const MolFileParserParams &params=MolFileParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromMolBlock (const std::string &molBlock, const MolFileParserParams &params=MolFileParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromMolFile (const std::string &fName, const MolFileParserParams &params=MolFileParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromTPLDataStream (std::istream &inStream, unsigned int &line, const TPLParserParams &params=TPLParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromTPLFile (const std::string &fName, const TPLParserParams &params=TPLParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromMol2DataStream (std::istream &inStream, const Mol2ParserParams &params=Mol2ParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromMol2Block (const std::string &molBlock, const Mol2ParserParams &params=Mol2ParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromMol2File (const std::string &fName, const Mol2ParserParams &params=Mol2ParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromXYZDataStream (std::istream &inStream)
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromXYZBlock (const std::string &xyzBlock)
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromXYZFile (const std::string &fName)
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromPDBDataStream (std::istream &inStream, const PDBParserParams &params=PDBParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromPDBFile (const std::string &fname, const PDBParserParams &params=PDBParserParams())
RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol >	MolFromPDBBlock (const std::string &str, const PDBParserParams &params=PDBParserParams())

Enumeration Type Documentation

Mol2Type

enum RDKit::v2::FileParsers::Mol2Type

Enumerator
CORINA	supports output from Corina and some dbtranslate output

Definition at line 219 of file FileParsers.h.

Function Documentation

MolFromMol2Block()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromMol2Block	(	const std::string &	molBlock,
		const Mol2ParserParams &	params = Mol2ParserParams()
	)

References MolFromMol2Block().

Referenced by MolFromMol2Block(), and RDKit::operator""_mol2().

MolFromMol2DataStream()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromMol2DataStream	(	std::istream &	inStream,
		const Mol2ParserParams &	params = Mol2ParserParams()
	)

References MolFromMol2DataStream().

Referenced by MolFromMol2DataStream().

MolFromMol2File()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromMol2File	(	const std::string &	fName,
		const Mol2ParserParams &	params = Mol2ParserParams()
	)

References MolFromMol2File().

Referenced by MolFromMol2File().

MolFromMolBlock()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromMolBlock	(	const std::string &	molBlock,
		const MolFileParserParams &	params = MolFileParserParams()
	)

References MolFromMolBlock().

Referenced by MolFromMolBlock(), and RDKit::operator""_ctab().

MolFromMolDataStream()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromMolDataStream	(	std::istream &	inStream,
		unsigned int &	line,
		const MolFileParserParams &	params = MolFileParserParams()
	)

References MolFromMolDataStream().

Referenced by MolFromMolDataStream().

MolFromMolFile()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromMolFile	(	const std::string &	fName,
		const MolFileParserParams &	params = MolFileParserParams()
	)

References MolFromMolFile().

Referenced by MolFromMolFile().

MolFromPDBBlock()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromPDBBlock	(	const std::string &	str,
		const PDBParserParams &	params = PDBParserParams()
	)

References MolFromPDBBlock().

Referenced by MolFromPDBBlock(), and RDKit::operator""_pdb().

MolFromPDBDataStream()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromPDBDataStream	(	std::istream &	inStream,
		const PDBParserParams &	params = PDBParserParams()
	)

References MolFromPDBDataStream().

Referenced by MolFromPDBDataStream().

MolFromPDBFile()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromPDBFile	(	const std::string &	fname,
		const PDBParserParams &	params = PDBParserParams()
	)

References MolFromPDBFile().

Referenced by MolFromPDBFile().

MolFromTPLDataStream()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromTPLDataStream	(	std::istream &	inStream,
		unsigned int &	line,
		const TPLParserParams &	params = TPLParserParams()
	)

References MolFromTPLDataStream().

Referenced by MolFromTPLDataStream().

MolFromTPLFile()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromTPLFile	(	const std::string &	fName,
		const TPLParserParams &	params = TPLParserParams()
	)

References MolFromTPLFile().

Referenced by MolFromTPLFile().

MolFromXYZBlock()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromXYZBlock

(

const std::string &

xyzBlock

)

Parameters

xyzBlock

- string containing the xyz block

References MolFromXYZBlock().

Referenced by MolFromXYZBlock().

MolFromXYZDataStream()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromXYZDataStream

(

std::istream &

inStream

)

References MolFromXYZDataStream().

Referenced by MolFromXYZDataStream().

MolFromXYZFile()

RDKIT_FILEPARSERS_EXPORT std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolFromXYZFile

(

const std::string &

fName

)

Parameters

fName

- string containing the file name

References MolFromXYZFile().

Referenced by MolFromXYZFile().