RDKit::TDTWriter Class Reference

#include <MolWriters.h>

Inheritance diagram for RDKit::TDTWriter:

Public Member Functions
	TDTWriter (const std::string &fileName)
	TDTWriter (std::ostream *outStream, bool takeOwnership=false)
	~TDTWriter () override
void	setProps (const STR_VECT &propNames) override
	set a vector of property names that are need to be written out for each molecule
void	write (const ROMol &mol, int confId=defaultConfId) override
	write a new molecule to the file
void	flush () override
	flush the ostream
void	close () override
	close our stream (the writer cannot be used again)
unsigned int	numMols () const override
	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
Public Member Functions inherited from RDKit::MolWriter
	MolWriter ()=default
	MolWriter (const MolWriter &)=delete
MolWriter &	operator= (const MolWriter &)=delete
virtual	~MolWriter ()

Detailed Description

The TDTWriter is for writing molecules and properties to TDT files

Definition at line 216 of file MolWriters.h.

Constructor & Destructor Documentation

TDTWriter() [1/2]

RDKit::TDTWriter::TDTWriter

(

const std::string &

fileName

)

Parameters

fileName

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

TDTWriter() [2/2]

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

~TDTWriter()

RDKit::TDTWriter::~TDTWriter ( )

override

Member Function Documentation

close()

void RDKit::TDTWriter::close ( )

inlineoverridevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 256 of file MolWriters.h.

References flush().

flush()

void RDKit::TDTWriter::flush ( )

inlineoverridevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 241 of file MolWriters.h.

References PRECONDITION.

Referenced by close().

getNumDigits()

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

inline

Definition at line 281 of file MolWriters.h.

getWrite2D()

bool RDKit::TDTWriter::getWrite2D ( ) const

inline

Definition at line 275 of file MolWriters.h.

getWriteNames()

bool RDKit::TDTWriter::getWriteNames ( ) const

inline

Definition at line 278 of file MolWriters.h.

numMols()

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

inlineoverridevirtual

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 272 of file MolWriters.h.

setNumDigits()

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

inline

Definition at line 280 of file MolWriters.h.

setProps()

void RDKit::TDTWriter::setProps ( const STR_VECT & propNames )

overridevirtual

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

Implements RDKit::MolWriter.

setWrite2D()

void RDKit::TDTWriter::setWrite2D ( bool state = true )

inline

Definition at line 274 of file MolWriters.h.

setWriteNames()

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

inline

Definition at line 277 of file MolWriters.h.

write()

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

overridevirtual

write a new molecule to the file

Implements RDKit::MolWriter.

References RDKit::defaultConfId.

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

• MolWriters.h