RDKit::SDWriter Class Reference

#include <MolWriters.h>

Inheritance diagram for RDKit::SDWriter:

List of all members.

Public Member Functions
	SDWriter (std::string fileName)
	SDWriter (std::ostream *outStream, bool takeOwnership=false)
	~SDWriter ()
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

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Detailed Description

The SDWriter is for writing molecules and properties to SD files

Definition at line 108 of file MolWriters.h.

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Constructor & Destructor Documentation

RDKit::SDWriter::SDWriter

(

std::string

fileName

)

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

RDKit::SDWriter::~SDWriter

(

)

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Member Function Documentation

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

write a new molecule to the file

Implements RDKit::MolWriter.

void RDKit::SDWriter::flush

(

)

[inline, virtual]

flush the ostream

Implements RDKit::MolWriter.

Definition at line 129 of file MolWriters.h.

References PRECONDITION.

unsigned int RDKit::SDWriter::numMols

(

)

const [inline, virtual]

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 135 of file MolWriters.h.

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

• MolWriters.h