Classes
class	ForwardSDMolSupplier

struct	Mol2ParserParams

struct	MolFileParserParams

class	MolFileUnhandledFeatureException

class	MolSupplier

class	PDBMolSupplier
	Deprecated, will be removed in 2024.09 release. More...

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() )