RDKit::SmilesWriter Class Reference

#include <MolWriters.h>

Inheritance diagram for RDKit::SmilesWriter:

List of all members.

Public Member Functions
	SmilesWriter (std::string fileName, std::string delimiter=" ", std::string nameHeader="Name", bool includeHeader=true, bool isomericSmiles=false, bool kekuleSmiles=false)
	SmilesWriter (std::ostream *outStream, std::string delimiter=" ", std::string nameHeader="Name", bool includeHeader=true, bool takeOwnership=false, bool isomericSmiles=false, bool kekuleSmiles=false)
	~SmilesWriter ()
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 SmilesWriter is for writing molecules and properties to delimited text files.

Definition at line 30 of file MolWriters.h.

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Constructor & Destructor Documentation

RDKit::SmilesWriter::SmilesWriter	(	std::string	fileName,
		std::string	delimiter = " ",
		std::string	nameHeader = "Name",
		bool	includeHeader = true,
		bool	isomericSmiles = false,
		bool	kekuleSmiles = false
	)

Parameters:

	fileName	: filename to write to
	delimiter	: delimiter to use in the text file
	nameHeader	: used to label the name column in the output. If this is provided as the empty string, no names will be written.
	includeHeader	: toggles inclusion of a header line in the output
	isomericSmiles	: toggles generation of isomeric SMILES
	kekuleSmiles	: toggles the generation of kekule SMILES

RDKit::SmilesWriter::SmilesWriter	(	std::ostream *	outStream,
		std::string	delimiter = " ",
		std::string	nameHeader = "Name",
		bool	includeHeader = true,
		bool	takeOwnership = false,
		bool	isomericSmiles = false,
		bool	kekuleSmiles = false
	)

RDKit::SmilesWriter::~SmilesWriter

(

)

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Member Function Documentation

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

write a new molecule to the file

Implements RDKit::MolWriter.

void RDKit::SmilesWriter::flush

(

)

[inline, virtual]

flush the ostream

Implements RDKit::MolWriter.

Definition at line 74 of file MolWriters.h.

References PRECONDITION.

unsigned int RDKit::SmilesWriter::numMols

(

)

const [inline, virtual]

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 80 of file MolWriters.h.

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

• MolWriters.h