RDKit::TDTMolSupplier Class Reference

lazy file parser for TDT files More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::TDTMolSupplier:

List of all members.

Public Member Functions
	TDTMolSupplier (const std::string &fileName, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true)
	TDTMolSupplier (std::istream *inStream, bool takeOwnership=true, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true)
	TDTMolSupplier ()
	~TDTMolSupplier ()
void	setData (const std::string &text, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true)
void	init ()
void	reset ()
ROMol *	next ()
bool	atEnd ()
void	moveTo (unsigned int idx)
ROMol *	operator[] (unsigned int idx)
std::string	getItemText (unsigned int idx)
	returns the text block for a particular item
unsigned int	length ()

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Detailed Description

lazy file parser for TDT files

Definition at line 219 of file MolSupplier.h.

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Constructor & Destructor Documentation

RDKit::TDTMolSupplier::TDTMolSupplier	(	const std::string &	fileName,
		const std::string &	nameRecord = "",
		int	confId2D = -1,
		int	confId3D = 0,
		bool	sanitize = true
	)			[explicit]

Parameters:

	fileName	- the name of the TDT file
	nameRecord	- property name for the molecule name. If empty (the default), the name defaults to be empty
	confId2D	- if >=0 and 2D coordinates are provided, the 2D structure (depiction) in the input will be read into the corresponding conformer id.
	confId3D	- if >=0 and 3D coordinates are provided, the 3D structure (depiction) in the input will be read into the corresponding conformer id.
	sanitize	- if true sanitize the molecule before returning it

RDKit::TDTMolSupplier::TDTMolSupplier	(	std::istream *	inStream,
		bool	takeOwnership = true,
		const std::string &	nameRecord = "",
		int	confId2D = -1,
		int	confId3D = 0,
		bool	sanitize = true
	)			[explicit]

RDKit::TDTMolSupplier::TDTMolSupplier

(

)

RDKit::TDTMolSupplier::~TDTMolSupplier

(

)

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Member Function Documentation

void RDKit::TDTMolSupplier::setData	(	const std::string &	text,
		const std::string &	nameRecord = "",
		int	confId2D = -1,
		int	confId3D = 0,
		bool	sanitize = true
	)

void RDKit::TDTMolSupplier::init

(

)

[virtual]

Implements RDKit::MolSupplier.

void RDKit::TDTMolSupplier::reset

(

)

[virtual]

Implements RDKit::MolSupplier.

ROMol* RDKit::TDTMolSupplier::next

(

)

[virtual]

Implements RDKit::MolSupplier.

bool RDKit::TDTMolSupplier::atEnd

(

)

[virtual]

Implements RDKit::MolSupplier.

void RDKit::TDTMolSupplier::moveTo

(

unsigned int

idx

)

ROMol* RDKit::TDTMolSupplier::operator[]

(

unsigned int

idx

)

std::string RDKit::TDTMolSupplier::getItemText

(

unsigned int

idx

)

returns the text block for a particular item

Parameters:

idx

- which item to return

unsigned int RDKit::TDTMolSupplier::length

(

)

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The documentation for this class was generated from the following file:

• MolSupplier.h