RDKit::v1::TDTMolSupplier Class Reference

lazy file parser for TDT files More...

#include <MolSupplier.v1API.h>

Inheritance diagram for RDKit::v1::TDTMolSupplier:

Public Types
using	ContainedType = v2::FileParsers::TDTMolSupplier

Public Member Functions
	TDTMolSupplier (const std::string &fileName, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true)
	TDTMolSupplier (std::istream *inStream, bool takeOwnership=true, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true)
	TDTMolSupplier ()
void	setData (const std::string &text, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true)
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 ()
Public Member Functions inherited from RDKit::v1::MolSupplier
	MolSupplier ()
virtual	~MolSupplier ()
void	init ()
void	reset ()
bool	atEnd ()
ROMol *	next ()
virtual void	close ()

Additional Inherited Members
Protected Attributes inherited from RDKit::v1::MolSupplier
std::unique_ptr< v2::FileParsers::MolSupplier >	dp_supplier

Detailed Description

lazy file parser for TDT files

Definition at line 329 of file MolSupplier.v1API.h.

Member Typedef Documentation

ContainedType

using RDKit::v1::TDTMolSupplier::ContainedType = v2::FileParsers::TDTMolSupplier

Definition at line 342 of file MolSupplier.v1API.h.

Constructor & Destructor Documentation

TDTMolSupplier() [1/3]

RDKit::v1::TDTMolSupplier::TDTMolSupplier ( const std::string & fileName, const std::string & nameRecord = "", int confId2D = -1, int confId3D = 0, bool sanitize = true )

inlineexplicit

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

Definition at line 355 of file MolSupplier.v1API.h.

References RDKit::v2::FileParsers::TDTMolSupplierParams::confId2D, RDKit::v2::FileParsers::TDTMolSupplierParams::confId3D, RDKit::v1::MolSupplier::dp_supplier, RDKit::v2::FileParsers::TDTMolSupplierParams::nameRecord, RDKit::v2::FileParsers::TDTMolSupplierParams::parseParameters, and RDKit::v2::SmilesParse::SmilesParserParams::sanitize.

TDTMolSupplier() [2/3]

RDKit::v1::TDTMolSupplier::TDTMolSupplier ( std::istream * inStream, bool takeOwnership = true, const std::string & nameRecord = "", int confId2D = -1, int confId3D = 0, bool sanitize = true )

inlineexplicit

Definition at line 365 of file MolSupplier.v1API.h.

References RDKit::v2::FileParsers::TDTMolSupplierParams::confId2D, RDKit::v2::FileParsers::TDTMolSupplierParams::confId3D, RDKit::v1::MolSupplier::dp_supplier, RDKit::v2::FileParsers::TDTMolSupplierParams::nameRecord, RDKit::v2::FileParsers::TDTMolSupplierParams::parseParameters, and RDKit::v2::SmilesParse::SmilesParserParams::sanitize.

TDTMolSupplier() [3/3]

RDKit::v1::TDTMolSupplier::TDTMolSupplier ( )

inline

Definition at line 376 of file MolSupplier.v1API.h.

References RDKit::v1::MolSupplier::dp_supplier.

Member Function Documentation

getItemText()

std::string RDKit::v1::TDTMolSupplier::getItemText ( unsigned int idx )

inline

returns the text block for a particular item

Parameters

idx	- which item to return

Definition at line 401 of file MolSupplier.v1API.h.

References RDKit::v1::MolSupplier::dp_supplier, and PRECONDITION.

length()

unsigned int RDKit::v1::TDTMolSupplier::length ( )

inline

Definition at line 405 of file MolSupplier.v1API.h.

References RDKit::v1::MolSupplier::dp_supplier, and PRECONDITION.

moveTo()

void RDKit::v1::TDTMolSupplier::moveTo ( unsigned int idx )

inline

Definition at line 387 of file MolSupplier.v1API.h.

References RDKit::v1::MolSupplier::dp_supplier, and PRECONDITION.

operator[]()

ROMol * RDKit::v1::TDTMolSupplier::operator[] ( unsigned int idx )

inline

Definition at line 391 of file MolSupplier.v1API.h.

References RDKit::v1::MolSupplier::dp_supplier, and PRECONDITION.

setData()

void RDKit::v1::TDTMolSupplier::setData ( const std::string & text, const std::string & nameRecord = "", int confId2D = -1, int confId3D = 0, bool sanitize = true )

inline

Definition at line 377 of file MolSupplier.v1API.h.

References RDKit::v2::FileParsers::TDTMolSupplierParams::confId2D, RDKit::v2::FileParsers::TDTMolSupplierParams::confId3D, RDKit::v1::MolSupplier::dp_supplier, RDKit::v2::FileParsers::TDTMolSupplierParams::nameRecord, RDKit::v2::FileParsers::TDTMolSupplierParams::parseParameters, PRECONDITION, and RDKit::v2::SmilesParse::SmilesParserParams::sanitize.

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

• MolSupplier.v1API.h