RDKit::TDTWriter Class Reference

#include <MolWriters.h>

Inheritance diagram for RDKit::TDTWriter:

List of all members.

Public Member Functions
	TDTWriter (std::string fileName)
	TDTWriter (std::ostream *outStream, bool takeOwnership=false)
	~TDTWriter ()
void	setProps (const STR_VECT &propNames)
	set a vector of property names that are need to be written out for each molecule
void	write (ROMol &mol, int confId=defaultConfId)
	write a new molecule to the file
void	flush ()
	flush the ostream
unsigned int	numMols () const
	get the number of molecules written so far
void	setWrite2D (bool state=true)
bool	getWrite2D () const
void	setWriteNames (bool state=true)
bool	getWriteNames () const
void	setNumDigits (unsigned int numDigits)
unsigned int	getNumDigits () const

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Detailed Description

The TDTWriter is for writing molecules and properties to TDT files

Definition at line 148 of file MolWriters.h.

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Constructor & Destructor Documentation

RDKit::TDTWriter::TDTWriter

(

std::string

fileName

)

RDKit::TDTWriter::TDTWriter	(	std::ostream *	outStream,
		bool	takeOwnership = false
	)

RDKit::TDTWriter::~TDTWriter

(

)

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Member Function Documentation

void RDKit::TDTWriter::setProps

(

const STR_VECT &

propNames

)

[virtual]

set a vector of property names that are need to be written out for each molecule

Implements RDKit::MolWriter.

void RDKit::TDTWriter::write	(	ROMol &	mol,
		int	confId = defaultConfId
	)			[virtual]

write a new molecule to the file

Implements RDKit::MolWriter.

void RDKit::TDTWriter::flush

(

)

[inline, virtual]

flush the ostream

Implements RDKit::MolWriter.

Definition at line 169 of file MolWriters.h.

References PRECONDITION.

unsigned int RDKit::TDTWriter::numMols

(

)

const [inline, virtual]

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 175 of file MolWriters.h.

void RDKit::TDTWriter::setWrite2D

(

bool

state = true

)

[inline]

Definition at line 177 of file MolWriters.h.

bool RDKit::TDTWriter::getWrite2D

(

)

const [inline]

Definition at line 178 of file MolWriters.h.

void RDKit::TDTWriter::setWriteNames

(

bool

state = true

)

[inline]

Definition at line 180 of file MolWriters.h.

bool RDKit::TDTWriter::getWriteNames

(

)

const [inline]

Definition at line 181 of file MolWriters.h.

void RDKit::TDTWriter::setNumDigits

(

unsigned int

numDigits

)

[inline]

Definition at line 183 of file MolWriters.h.

unsigned int RDKit::TDTWriter::getNumDigits

(

)

const [inline]

Definition at line 184 of file MolWriters.h.

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

• MolWriters.h