RDKit::TDTMolSupplier Class Reference

lazy file parser for TDT files More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::TDTMolSupplier:

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 () override
void	setData (const std::string &text, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true)
void	init () override
void	reset () override
ROMol *	next () override
bool	atEnd () override
void	moveTo (unsigned int idx)
ROMol *	operator[] (unsigned int idx)
std::string	getItemText (unsigned int idx)
	returns the text block for a particular item More...
unsigned int	length ()
Public Member Functions inherited from RDKit::MolSupplier
	MolSupplier ()
virtual	~MolSupplier ()
virtual void	init ()=0
virtual void	reset ()=0
virtual bool	atEnd ()=0
virtual ROMol *	next ()=0
virtual void	close ()

Additional Inherited Members
Protected Member Functions inherited from RDKit::MolSupplier
std::istream *	openAndCheckStream (const std::string &filename)
Protected Attributes inherited from RDKit::MolSupplier
std::istream *	dp_inStream = nullptr
bool	df_owner = false

Detailed Description

lazy file parser for TDT files

Definition at line 314 of file MolSupplier.h.

Constructor & Destructor Documentation

TDTMolSupplier() [1/3]

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

TDTMolSupplier() [2/3]

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

explicit

TDTMolSupplier() [3/3]

RDKit::TDTMolSupplier::TDTMolSupplier

(

)

~TDTMolSupplier()

RDKit::TDTMolSupplier::~TDTMolSupplier ( )

inlineoverride

Definition at line 346 of file MolSupplier.h.

Member Function Documentation

atEnd()

bool RDKit::TDTMolSupplier::atEnd ( )

overridevirtual

Implements RDKit::MolSupplier.

getItemText()

std::string RDKit::TDTMolSupplier::getItemText

(

unsigned int

idx

)

returns the text block for a particular item

Parameters

idx	- which item to return

init()

void RDKit::TDTMolSupplier::init ( )

overridevirtual

Implements RDKit::MolSupplier.

length()

unsigned int RDKit::TDTMolSupplier::length

(

)

moveTo()

void RDKit::TDTMolSupplier::moveTo

(

unsigned int

idx

)

next()

ROMol * RDKit::TDTMolSupplier::next ( )

overridevirtual

Implements RDKit::MolSupplier.

operator[]()

ROMol * RDKit::TDTMolSupplier::operator[]

(

unsigned int

idx

)

reset()

void RDKit::TDTMolSupplier::reset ( )

overridevirtual

Implements RDKit::MolSupplier.

setData()

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

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

• MolSupplier.h