RDKit::SmilesMolSupplier Class Reference

lazy file parser for Smiles tables More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::SmilesMolSupplier:

Public Member Functions
	SmilesMolSupplier (const std::string &fileName, const std::string &delimiter=" \t", int smilesColumn=0, int nameColumn=1, bool titleLine=true, bool sanitize=true)
	SmilesMolSupplier ()
	SmilesMolSupplier (std::istream *inStream, bool takeOwnership=true, const std::string &delimiter=" \t", int smilesColumn=0, int nameColumn=1, bool titleLine=true, bool sanitize=true)
	~SmilesMolSupplier () override
void	setData (const std::string &text, const std::string &delimiter=" ", int smilesColumn=0, int nameColumn=1, bool titleLine=true, bool sanitize=true)
void	init () override
void	reset () override
ROMol *	next () override
bool	atEnd () override
void	moveTo (unsigned int idx)
ROMol *	operator[] (unsigned int idx)
std::string	getItemText (unsigned int idx)
	returns the text block for a particular item More...
unsigned int	length ()
Public Member Functions inherited from RDKit::MolSupplier
	MolSupplier ()
virtual	~MolSupplier ()
virtual void	init ()=0
virtual void	reset ()=0
virtual bool	atEnd ()=0
virtual ROMol *	next ()=0
virtual void	close ()

Additional Inherited Members
Protected Member Functions inherited from RDKit::MolSupplier
std::istream *	openAndCheckStream (const std::string &filename)
Protected Attributes inherited from RDKit::MolSupplier
std::istream *	dp_inStream = nullptr
bool	df_owner = false

Detailed Description

lazy file parser for Smiles tables

Definition at line 231 of file MolSupplier.h.

Constructor & Destructor Documentation

SmilesMolSupplier() [1/3]

RDKit::SmilesMolSupplier::SmilesMolSupplier ( const std::string &  fileName, const std::string &  delimiter = " \t", int  smilesColumn = 0, int  nameColumn = 1, bool  titleLine = true, bool  sanitize = true  )

explicit

Parameters

fileName	- the name of smiles table file
delimiter	- delimiting characters between records on a each line NOTE that this is not a string, the tokenizer looks for the individual characters in delimiter, not the full string itself. So the default delimiter: " \t", means " " or "\t".
smilesColumn	- column number for the SMILES string (defaults to the first column)
nameColumn	- column number for the molecule name (defaults to the second column) If set to -1 we assume that no name is available for the molecule and the name is defaulted to the smiles string
titleLine	- if true, the first line is assumed to list the names of properties in order separated by 'delimiter'. It is also assume that the 'SMILES' column and the 'name' column are not specified here if false - no title line is assumed and the properties are recorded as the "columnX" where "X" is the column number
sanitize	- if true sanitize the molecule before returning it

SmilesMolSupplier() [2/3]

RDKit::SmilesMolSupplier::SmilesMolSupplier

(

)

SmilesMolSupplier() [3/3]

RDKit::SmilesMolSupplier::SmilesMolSupplier ( std::istream *  inStream, bool  takeOwnership = true, const std::string &  delimiter = " \t", int  smilesColumn = 0, int  nameColumn = 1, bool  titleLine = true, bool  sanitize = true  )

explicit

~SmilesMolSupplier()

RDKit::SmilesMolSupplier::~SmilesMolSupplier ( )

inlineoverride

Definition at line 274 of file MolSupplier.h.

Member Function Documentation

atEnd()

bool RDKit::SmilesMolSupplier::atEnd ( )

overridevirtual

Implements RDKit::MolSupplier.

getItemText()

std::string RDKit::SmilesMolSupplier::getItemText

(

unsigned int

idx

)

returns the text block for a particular item

Parameters

idx	- which item to return

init()

void RDKit::SmilesMolSupplier::init ( )

overridevirtual

Implements RDKit::MolSupplier.

length()

unsigned int RDKit::SmilesMolSupplier::length

(

)

moveTo()

void RDKit::SmilesMolSupplier::moveTo

(

unsigned int

idx

)

next()

ROMol * RDKit::SmilesMolSupplier::next ( )

overridevirtual

Implements RDKit::MolSupplier.

operator[]()

ROMol * RDKit::SmilesMolSupplier::operator[]

(

unsigned int

idx

)

reset()

void RDKit::SmilesMolSupplier::reset ( )

overridevirtual

Implements RDKit::MolSupplier.

setData()

void RDKit::SmilesMolSupplier::setData	(	const std::string &	text,
		const std::string &	delimiter = " ",
		int	smilesColumn = 0,
		int	nameColumn = 1,
		bool	titleLine = true,
		bool	sanitize = true
	)

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

• MolSupplier.h