RDKit::v2::FileParsers::TDTMolSupplier Class Reference

lazy file parser for TDT files More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::v2::FileParsers::TDTMolSupplier:

Public Member Functions
	TDTMolSupplier (const std::string &fileName, const TDTMolSupplierParams &params=TDTMolSupplierParams())
	TDTMolSupplier (std::istream *inStream, bool takeOwnership=true, const TDTMolSupplierParams &params=TDTMolSupplierParams())
	TDTMolSupplier ()
	~TDTMolSupplier () override
void	setData (const std::string &text, const TDTMolSupplierParams &params=TDTMolSupplierParams())
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::string	getItemText (unsigned int idx)
	returns the text block for a particular item
unsigned int	length ()
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 TDT files

Definition at line 339 of file MolSupplier.h.

Constructor & Destructor Documentation

TDTMolSupplier() [1/3]

RDKit::v2::FileParsers::TDTMolSupplier::TDTMolSupplier ( const std::string &  fileName, const TDTMolSupplierParams &  params = TDTMolSupplierParams()  )

explicit

Parameters

fileName	- the name of the TDT file
nameRecord	- property name for the molecule name. If empty (the default), the name defaults to be empty
confId2D	- if >=0 and 2D coordinates are provided, the 2D structure (depiction) in the input will be read into the corresponding conformer id.
confId3D	- if >=0 and 3D coordinates are provided, the 3D structure (depiction) in the input will be read into the corresponding conformer id.
sanitize	- if true sanitize the molecule before returning it

TDTMolSupplier() [2/3]

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

explicit

TDTMolSupplier() [3/3]

RDKit::v2::FileParsers::TDTMolSupplier::TDTMolSupplier

(

)

~TDTMolSupplier()

RDKit::v2::FileParsers::TDTMolSupplier::~TDTMolSupplier ( )

inlineoverride

Definition at line 371 of file MolSupplier.h.

Member Function Documentation

atEnd()

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

overridevirtual

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

getItemText()

std::string RDKit::v2::FileParsers::TDTMolSupplier::getItemText

(

unsigned int

idx

)

returns the text block for a particular item

Parameters

idx	- which item to return

init()

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

overridevirtual

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

length()

unsigned int RDKit::v2::FileParsers::TDTMolSupplier::length

(

)

moveTo()

void RDKit::v2::FileParsers::TDTMolSupplier::moveTo

(

unsigned int

idx

)

next()

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

overridevirtual

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

operator[]()

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

(

unsigned int

idx

)

reset()

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

overridevirtual

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

setData()

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

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

• MolSupplier.h