RDKit::SDWriter Class Reference

#include <MolWriters.h>

Inheritance diagram for RDKit::SDWriter:

Public Member Functions
	SDWriter (const std::string &fileName)
	SDWriter (std::ostream *outStream, bool takeOwnership=false)
	~SDWriter () 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	setForceV3000 (bool val)
bool	getForceV3000 () const
void	setKekulize (bool val)
bool	getKekulize () const
Public Member Functions inherited from RDKit::MolWriter
virtual	~MolWriter ()

Static Public Member Functions
static std::string	getText (const ROMol &mol, int confId=defaultConfId, bool kekulize=true, bool force_V3000=false, int molid=-1, STR_VECT *propNames=nullptr)
	return the text that would be written to the file

Detailed Description

The SDWriter is for writing molecules and properties to SD files

Definition at line 140 of file MolWriters.h.

Constructor & Destructor Documentation

SDWriter() [1/2]

RDKit::SDWriter::SDWriter

(

const std::string &

fileName

)

Parameters

fileName

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

SDWriter() [2/2]

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

~SDWriter()

RDKit::SDWriter::~SDWriter ( )

override

Member Function Documentation

close()

void RDKit::SDWriter::close ( )

inlineoverridevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 185 of file MolWriters.h.

References flush().

flush()

void RDKit::SDWriter::flush ( )

inlineoverridevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 170 of file MolWriters.h.

References PRECONDITION.

Referenced by close().

getForceV3000()

bool RDKit::SDWriter::getForceV3000 ( ) const

inline

Definition at line 200 of file MolWriters.h.

getKekulize()

bool RDKit::SDWriter::getKekulize ( ) const

inline

Definition at line 203 of file MolWriters.h.

getText()

static std::string RDKit::SDWriter::getText ( const ROMol & mol, int confId = defaultConfId, bool kekulize = true, bool force_V3000 = false, int molid = -1, STR_VECT * propNames = nullptr )

static

return the text that would be written to the file

References RDKit::defaultConfId.

numMols()

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

inlineoverridevirtual

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 197 of file MolWriters.h.

setForceV3000()

void RDKit::SDWriter::setForceV3000 ( bool val )

inline

Definition at line 199 of file MolWriters.h.

setKekulize()

void RDKit::SDWriter::setKekulize ( bool val )

inline

Definition at line 202 of file MolWriters.h.

setProps()

void RDKit::SDWriter::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.

write()

void RDKit::SDWriter::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