#include <MolWriters.h>

Inheritance diagram for RDKit::SmilesWriter:

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
void	close ()
	close our stream (the writer cannot be used again)
unsigned int	numMols () const
	get the number of molecules written so far

Detailed Description

The SmilesWriter is for writing molecules and properties to delimited text files.

Definition at line 35 of file MolWriters.h.

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 ("-" to write to stdout)
	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`
	)