RDKit::TDTWriter Class Reference

#include <MolWriters.h>

Inheritance diagram for RDKit::TDTWriter:

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 More...
void	write (const ROMol &mol, int confId=defaultConfId)
	write a new molecule to the file More...
void	flush ()
	flush the ostream More...
void	close ()
	close our stream (the writer cannot be used again) More...
unsigned int	numMols () const
	get the number of molecules written so far More...
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
Public Member Functions inherited from RDKit::MolWriter
virtual	~MolWriter ()

Detailed Description

The TDTWriter is for writing molecules and properties to TDT files

Definition at line 186 of file MolWriters.h.

Constructor & Destructor Documentation

RDKit::TDTWriter::TDTWriter

(

std::string

fileName

)

Parameters

fileName

: filename to write to ("-" to write to stdout)

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

RDKit::TDTWriter::~TDTWriter

(

)

Member Function Documentation

void RDKit::TDTWriter::close ( )

inlinevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 216 of file MolWriters.h.

References PRECONDITION.

void RDKit::TDTWriter::flush ( )

inlinevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 210 of file MolWriters.h.

References PRECONDITION.

unsigned int RDKit::TDTWriter::getNumDigits ( ) const

inline

Definition at line 236 of file MolWriters.h.

bool RDKit::TDTWriter::getWrite2D ( ) const

inline

Definition at line 230 of file MolWriters.h.

bool RDKit::TDTWriter::getWriteNames ( ) const

inline

Definition at line 233 of file MolWriters.h.

unsigned int RDKit::TDTWriter::numMols ( ) const

inlinevirtual

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 227 of file MolWriters.h.

void RDKit::TDTWriter::setNumDigits ( unsigned int  numDigits )

inline

Definition at line 235 of file MolWriters.h.

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::setWrite2D ( bool  state = true )

inline

Definition at line 229 of file MolWriters.h.

void RDKit::TDTWriter::setWriteNames ( bool  state = true )

inline

Definition at line 232 of file MolWriters.h.

void RDKit::TDTWriter::write ( const ROMol &  mol, int  confId = defaultConfId  )

virtual

write a new molecule to the file

Implements RDKit::MolWriter.

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

• MolWriters.h