RDKit::SmilesWriter Class Reference

#include <MolWriters.h>

Inheritance diagram for RDKit::SmilesWriter:

Public Member Functions
	SmilesWriter (const std::string &fileName, const std::string &delimiter=" ", const std::string &nameHeader="Name", bool includeHeader=true, bool isomericSmiles=true, bool kekuleSmiles=false)
	SmilesWriter (std::ostream *outStream, std::string delimiter=" ", std::string nameHeader="Name", bool includeHeader=true, bool takeOwnership=false, bool isomericSmiles=true, bool kekuleSmiles=false)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
	~SmilesWriter () 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
Public Member Functions inherited from RDKit::MolWriter
virtual	~MolWriter ()

Detailed Description

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

Definition at line 49 of file MolWriters.h.

Constructor & Destructor Documentation

SmilesWriter() [1/2]

RDKit::SmilesWriter::SmilesWriter	(	const std::string &	fileName,
		const std::string &	delimiter = " ",
		const std::string &	nameHeader = "Name",
		bool	includeHeader = true,
		bool	isomericSmiles = true,
		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

SmilesWriter() [2/2]

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

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

~SmilesWriter()

RDKit::SmilesWriter::~SmilesWriter ( )

override

Member Function Documentation

close()

void RDKit::SmilesWriter::close ( )

inlineoverridevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 106 of file MolWriters.h.

flush()

void RDKit::SmilesWriter::flush ( )

inlineoverridevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 91 of file MolWriters.h.

References PRECONDITION.

numMols()

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

inlineoverridevirtual

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 118 of file MolWriters.h.

setProps()

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

overridevirtual

write a new molecule to the file

Implements RDKit::MolWriter.

---

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

• MolWriters.h