RDKit::SDMolSupplier Class Reference

#include <MolSupplier.h>

Inheritance diagram for RDKit::SDMolSupplier:

List of all members.

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)

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Detailed Description

Definition at line 64 of file MolSupplier.h.

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Constructor & Destructor Documentation

RDKit::SDMolSupplier::SDMolSupplier

(

)

[inline]

Definition at line 75 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

(

)

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Member Function Documentation

void RDKit::SDMolSupplier::init

(

)

[virtual]

Implements RDKit::MolSupplier.

Referenced by SDMolSupplier().

void RDKit::SDMolSupplier::reset

(

)

[virtual]

Implements RDKit::MolSupplier.

ROMol* RDKit::SDMolSupplier::next

(

)

[virtual]

Implements RDKit::MolSupplier.

bool RDKit::SDMolSupplier::atEnd

(

)

[virtual]

Implements RDKit::MolSupplier.

void RDKit::SDMolSupplier::moveTo

(

unsigned int

idx

)

ROMol* RDKit::SDMolSupplier::operator[]

(

unsigned int

idx

)

std::string RDKit::SDMolSupplier::getItemText

(

unsigned int

idx

)

returns the text block for a particular item

Parameters:

idx

- which item to return

unsigned int RDKit::SDMolSupplier::length

(

)

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.

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

• MolSupplier.h