RDKit
Open-source cheminformatics and machine learning.
RDKit::TDTMolSupplier Class Reference

lazy file parser for TDT files More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::TDTMolSupplier:
RDKit::MolSupplier

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 ()
 
 ~TDTMolSupplier ()
 
void setData (const std::string &text, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true)
 
void init ()
 
void reset ()
 
ROMolnext ()
 
bool atEnd ()
 
void moveTo (unsigned int idx)
 
ROMoloperator[] (unsigned int idx)
 
std::string getItemText (unsigned int idx)
 returns the text block for a particular item More...
 
unsigned int length ()
 
- Public Member Functions inherited from RDKit::MolSupplier
 MolSupplier ()
 
virtual ~MolSupplier ()
 

Additional Inherited Members

- Protected Attributes inherited from RDKit::MolSupplier
std::istream * dp_inStream
 
bool df_owner
 

Detailed Description

lazy file parser for TDT files

Definition at line 264 of file MolSupplier.h.

Constructor & Destructor Documentation

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

Member Function Documentation

bool RDKit::TDTMolSupplier::atEnd ( )
virtual

Implements RDKit::MolSupplier.

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

returns the text block for a particular item

Parameters
idx- which item to return
void RDKit::TDTMolSupplier::init ( )
virtual

Implements RDKit::MolSupplier.

unsigned int RDKit::TDTMolSupplier::length ( )
void RDKit::TDTMolSupplier::moveTo ( unsigned int  idx)
ROMol* RDKit::TDTMolSupplier::next ( )
virtual

Implements RDKit::MolSupplier.

ROMol* RDKit::TDTMolSupplier::operator[] ( unsigned int  idx)
void RDKit::TDTMolSupplier::reset ( )
virtual

Implements RDKit::MolSupplier.

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

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