RDKit: 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
void	close ()
	close our stream (the writer cannot be used again)
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

Detailed Description

The TDTWriter is for writing molecules and properties to TDT files

Definition at line 182 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 ( ) [inline, virtual]

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 212 of file MolWriters.h.

References PRECONDITION.

void RDKit::TDTWriter::flush ( ) [inline, virtual]

flush the ostream

Implements RDKit::MolWriter.

Definition at line 206 of file MolWriters.h.

References PRECONDITION.

unsigned int RDKit::TDTWriter::getNumDigits ( ) const [inline]

Definition at line 232 of file MolWriters.h.

bool RDKit::TDTWriter::getWrite2D ( ) const [inline]

Definition at line 226 of file MolWriters.h.

bool RDKit::TDTWriter::getWriteNames ( ) const [inline]

Definition at line 229 of file MolWriters.h.

unsigned int RDKit::TDTWriter::numMols ( ) const [inline, virtual]

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 223 of file MolWriters.h.

void RDKit::TDTWriter::setNumDigits ( unsigned int numDigits ) [inline]

Definition at line 231 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 225 of file MolWriters.h.

void RDKit::TDTWriter::setWriteNames ( bool state = true ) [inline]

Definition at line 228 of file MolWriters.h.

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

write a new molecule to the file

Implements RDKit::MolWriter.

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

MolWriters.h