RDKit::SmilesMolSupplier Class Reference

lazy file parser for Smiles tables More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::SmilesMolSupplier:

List of all members.

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 ()
void	setData (const std::string &text, const std::string &delimiter=" ", int smilesColumn=0, int nameColumn=1, bool titleLine=true, bool sanitize=true)
void	init ()
void	reset ()
ROMol *	next ()
bool	atEnd ()
void	moveTo (unsigned int idx)
ROMol *	operator[] (unsigned int idx)
std::string	getItemText (unsigned int idx)
	returns the text block for a particular item
unsigned int	length ()

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Detailed Description

lazy file parser for Smiles tables

Definition at line 129 of file MolSupplier.h.

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Constructor & Destructor Documentation

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 seperated 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 cloumn number
	sanitize	- if true sanitize the molecule before returning it

RDKit::SmilesMolSupplier::SmilesMolSupplier

(

)

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]

RDKit::SmilesMolSupplier::~SmilesMolSupplier

(

)

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Member Function Documentation

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

void RDKit::SmilesMolSupplier::init

(

)

[virtual]

Implements RDKit::MolSupplier.

void RDKit::SmilesMolSupplier::reset

(

)

[virtual]

Implements RDKit::MolSupplier.

ROMol* RDKit::SmilesMolSupplier::next

(

)

[virtual]

Implements RDKit::MolSupplier.

bool RDKit::SmilesMolSupplier::atEnd

(

)

[virtual]

Implements RDKit::MolSupplier.

void RDKit::SmilesMolSupplier::moveTo

(

unsigned int

idx

)

ROMol* RDKit::SmilesMolSupplier::operator[]

(

unsigned int

idx

)

std::string RDKit::SmilesMolSupplier::getItemText

(

unsigned int

idx

)

returns the text block for a particular item

Parameters:

idx

- which item to return

unsigned int RDKit::SmilesMolSupplier::length

(

)

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

• MolSupplier.h