RDKit::v2::FileParsers::SmilesMolSupplier Class Reference

lazy file parser for Smiles tables More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::v2::FileParsers::SmilesMolSupplier:

Public Types
using	iterator = RandomAccessSupplierIter<SmilesMolSupplier>
using	reverse_iterator = std::reverse_iterator<iterator>

Public Member Functions
	SmilesMolSupplier (const std::string &fileName, const SmilesMolSupplierParams &params=SmilesMolSupplierParams())
	SmilesMolSupplier ()
	SmilesMolSupplier (std::istream *inStream, bool takeOwnership=true, const SmilesMolSupplierParams &params=SmilesMolSupplierParams())
	~SmilesMolSupplier () override
void	setData (const std::string &text, const SmilesMolSupplierParams &params=SmilesMolSupplierParams())
void	init () override
void	reset () override
std::unique_ptr< RWMol >	next () override
bool	atEnd () override
void	moveTo (unsigned int idx)
std::unique_ptr< RWMol >	operator[] (unsigned int idx)
std::shared_ptr< RWMol >	getShared (unsigned int idx)
std::string	getItemText (unsigned int idx)
	returns the text block for a particular item
unsigned int	length ()
iterator	begin ()
iterator	end ()
reverse_iterator	rbegin ()
reverse_iterator	rend ()
void	setCaching (bool val)
bool	getCaching () const
Public Member Functions inherited from RDKit::v2::FileParsers::MolSupplier
	MolSupplier ()
virtual	~MolSupplier ()
virtual void	close ()

Additional Inherited Members
Protected Member Functions inherited from RDKit::v2::FileParsers::MolSupplier
std::istream *	openAndCheckStream (const std::string &filename)
Protected Attributes inherited from RDKit::v2::FileParsers::MolSupplier
std::istream *	dp_inStream = nullptr
bool	df_owner = false

Detailed Description

lazy file parser for Smiles tables

Definition at line 467 of file MolSupplier.h.

Member Typedef Documentation

iterator

using RDKit::v2::FileParsers::SmilesMolSupplier::iterator = RandomAccessSupplierIter<SmilesMolSupplier>

Definition at line 480 of file MolSupplier.h.

reverse_iterator

using RDKit::v2::FileParsers::SmilesMolSupplier::reverse_iterator = std::reverse_iterator<iterator>

Definition at line 481 of file MolSupplier.h.

Constructor & Destructor Documentation

SmilesMolSupplier() [1/3]

RDKit::v2::FileParsers::SmilesMolSupplier::SmilesMolSupplier ( const std::string & fileName, const SmilesMolSupplierParams & params = SmilesMolSupplierParams() )

explicit

Parameters

fileName	- the name of smiles table file
params	- SmilesMolSupplierParams object controlling how the file itself and the individual SMILES are parsed.

SmilesMolSupplier() [2/3]

RDKit::v2::FileParsers::SmilesMolSupplier::SmilesMolSupplier

(

)

SmilesMolSupplier() [3/3]

RDKit::v2::FileParsers::SmilesMolSupplier::SmilesMolSupplier ( std::istream * inStream, bool takeOwnership = true, const SmilesMolSupplierParams & params = SmilesMolSupplierParams() )

explicit

~SmilesMolSupplier()

RDKit::v2::FileParsers::SmilesMolSupplier::~SmilesMolSupplier ( )

inlineoverride

Definition at line 495 of file MolSupplier.h.

References RDKit::v2::FileParsers::MolSupplier::close().

Member Function Documentation

atEnd()

bool RDKit::v2::FileParsers::SmilesMolSupplier::atEnd ( )

overridevirtual

Implements RDKit::v2::FileParsers::MolSupplier.

begin()

iterator RDKit::v2::FileParsers::SmilesMolSupplier::begin ( )

inline

Definition at line 512 of file MolSupplier.h.

Referenced by rend().

end()

iterator RDKit::v2::FileParsers::SmilesMolSupplier::end ( )

inline

Definition at line 513 of file MolSupplier.h.

References length().

Referenced by rbegin().

getCaching()

bool RDKit::v2::FileParsers::SmilesMolSupplier::getCaching ( ) const

inline

Definition at line 518 of file MolSupplier.h.

getItemText()

std::string RDKit::v2::FileParsers::SmilesMolSupplier::getItemText

(

unsigned int

idx

)

returns the text block for a particular item

Parameters

idx	- which item to return

getShared()

std::shared_ptr< RWMol > RDKit::v2::FileParsers::SmilesMolSupplier::getShared

(

unsigned int

idx

)

init()

void RDKit::v2::FileParsers::SmilesMolSupplier::init ( )

overridevirtual

Implements RDKit::v2::FileParsers::MolSupplier.

length()

unsigned int RDKit::v2::FileParsers::SmilesMolSupplier::length

(

)

Referenced by end().

moveTo()

void RDKit::v2::FileParsers::SmilesMolSupplier::moveTo

(

unsigned int

idx

)

next()

std::unique_ptr< RWMol > RDKit::v2::FileParsers::SmilesMolSupplier::next ( )

overridevirtual

Implements RDKit::v2::FileParsers::MolSupplier.

operator[]()

std::unique_ptr< RWMol > RDKit::v2::FileParsers::SmilesMolSupplier::operator[]

(

unsigned int

idx

)

rbegin()

reverse_iterator RDKit::v2::FileParsers::SmilesMolSupplier::rbegin ( )

inline

Definition at line 514 of file MolSupplier.h.

References end().

rend()

reverse_iterator RDKit::v2::FileParsers::SmilesMolSupplier::rend ( )

inline

Definition at line 515 of file MolSupplier.h.

References begin().

reset()

void RDKit::v2::FileParsers::SmilesMolSupplier::reset ( )

overridevirtual

Implements RDKit::v2::FileParsers::MolSupplier.

setCaching()

void RDKit::v2::FileParsers::SmilesMolSupplier::setCaching ( bool val )

inline

Definition at line 517 of file MolSupplier.h.

setData()

void RDKit::v2::FileParsers::SmilesMolSupplier::setData	(	const std::string &	text,
		const SmilesMolSupplierParams &	params = SmilesMolSupplierParams() )

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

• MolSupplier.h