#include <MolSupplier.h>

Inheritance diagram for RDKit::SDMolSupplier:

Public Member Functions
	SDMolSupplier ()
	SDMolSupplier (const std::string &fileName, bool sanitize=true, bool removeHs=true)
	SDMolSupplier (std::istream *inStream, bool takeOwnership=true, bool sanitize=true, bool removeHs=true)
	~SDMolSupplier ()
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 ()
void	setData (const std::string &text, bool sanitize=true, bool removeHs=true)
void	setStreamIndices (const std::vector< std::streampos > &locs)

Detailed Description

Definition at line 106 of file MolSupplier.h.

Constructor & Destructor Documentation

RDKit::SDMolSupplier::SDMolSupplier ( ) [inline]

Definition at line 117 of file MolSupplier.h.

References init().

RDKit::SDMolSupplier::SDMolSupplier	(	const std::string &	fileName,
		bool	sanitize = `true`,
		bool	removeHs = `true`
	)			`[explicit]`

Parameters:

	fileName	- the name of the SD file
	sanitize	- if true sanitize the molecule before returning it
	removeHs	- if true remove Hs from the molecule before returning it (triggers sanitization)

RDKit::SDMolSupplier::SDMolSupplier	(	std::istream *	inStream,
		bool	takeOwnership = `true`,
		bool	sanitize = `true`,
		bool	removeHs = `true`
	)			`[explicit]`

RDKit::SDMolSupplier::~SDMolSupplier ( ) [inline]

Definition at line 132 of file MolSupplier.h.

Member Function Documentation

bool RDKit::SDMolSupplier::atEnd ( ) [virtual]

Reimplemented from RDKit::ForwardSDMolSupplier.

std::string RDKit::SDMolSupplier::getItemText ( unsigned int idx )

returns the text block for a particular item

Parameters:

idx

- which item to return

void RDKit::SDMolSupplier::init ( ) [virtual]

Reimplemented from RDKit::ForwardSDMolSupplier.

Referenced by SDMolSupplier().

unsigned int RDKit::SDMolSupplier::length ( )

void RDKit::SDMolSupplier::moveTo ( unsigned int idx )

ROMol* RDKit::SDMolSupplier::next ( ) [virtual]

Reimplemented from RDKit::ForwardSDMolSupplier.

ROMol* RDKit::SDMolSupplier::operator[] ( unsigned int idx )

void RDKit::SDMolSupplier::reset ( ) [virtual]

Reimplemented from RDKit::ForwardSDMolSupplier.

void RDKit::SDMolSupplier::setData	(	const std::string &	text,
		bool	sanitize = `true`,
		bool	removeHs = `true`
	)

void RDKit::SDMolSupplier::setStreamIndices ( const std::vector< std::streampos > & locs )

Resets our internal state and sets the indices of molecules in the stream. The client should be *very* careful about calling this method, as it's trivial to end up with a completely useless supplier.

Parameters:

locs

- the vector of stream positions.

Note that this can be used not only to make reading selected molecules from a large SD file much faster, but it can also allow subsetting an SD file or rearranging the order of the molecules.

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

MolSupplier.h

RDKit::SDMolSupplier Class Reference

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation