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

#include <MolWriters.h>

Inheritance diagram for RDKit::TDTWriter:
RDKit::MolWriter

Public Member Functions

 TDTWriter (const std::string &fileName)
 
 TDTWriter (std::ostream *outStream, bool takeOwnership=false)
 
 ~TDTWriter () override
 
void setProps (const STR_VECT &propNames) override
 set a vector of property names that are need to be written out for each molecule More...
 
void write (const ROMol &mol, int confId=defaultConfId) override
 write a new molecule to the file More...
 
void flush () override
 flush the ostream More...
 
void close () override
 close our stream (the writer cannot be used again) More...
 
unsigned int numMols () const override
 get the number of molecules written so far More...
 
void setWrite2D (bool state=true)
 
bool getWrite2D () const
 
void setWriteNames (bool state=true)
 
bool getWriteNames () const
 
void setNumDigits (unsigned int numDigits)
 
unsigned int getNumDigits () const
 
- Public Member Functions inherited from RDKit::MolWriter
virtual ~MolWriter ()
 

Detailed Description

The TDTWriter is for writing molecules and properties to TDT files

Definition at line 206 of file MolWriters.h.

Constructor & Destructor Documentation

◆ TDTWriter() [1/2]

RDKit::TDTWriter::TDTWriter ( const std::string &  fileName)
Parameters
fileName: filename to write to ("-" to write to stdout)

◆ TDTWriter() [2/2]

RDKit::TDTWriter::TDTWriter ( std::ostream *  outStream,
bool  takeOwnership = false 
)

◆ ~TDTWriter()

RDKit::TDTWriter::~TDTWriter ( )
override

Member Function Documentation

◆ close()

void RDKit::TDTWriter::close ( )
inlineoverridevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 246 of file MolWriters.h.

◆ flush()

void RDKit::TDTWriter::flush ( )
inlineoverridevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 231 of file MolWriters.h.

References PRECONDITION.

◆ getNumDigits()

unsigned int RDKit::TDTWriter::getNumDigits ( ) const
inline

Definition at line 271 of file MolWriters.h.

◆ getWrite2D()

bool RDKit::TDTWriter::getWrite2D ( ) const
inline

Definition at line 265 of file MolWriters.h.

◆ getWriteNames()

bool RDKit::TDTWriter::getWriteNames ( ) const
inline

Definition at line 268 of file MolWriters.h.

◆ numMols()

unsigned int RDKit::TDTWriter::numMols ( ) const
inlineoverridevirtual

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 262 of file MolWriters.h.

◆ setNumDigits()

void RDKit::TDTWriter::setNumDigits ( unsigned int  numDigits)
inline

Definition at line 270 of file MolWriters.h.

◆ setProps()

void RDKit::TDTWriter::setProps ( const STR_VECT propNames)
overridevirtual

set a vector of property names that are need to be written out for each molecule

Implements RDKit::MolWriter.

◆ setWrite2D()

void RDKit::TDTWriter::setWrite2D ( bool  state = true)
inline

Definition at line 264 of file MolWriters.h.

◆ setWriteNames()

void RDKit::TDTWriter::setWriteNames ( bool  state = true)
inline

Definition at line 267 of file MolWriters.h.

◆ write()

void RDKit::TDTWriter::write ( const ROMol mol,
int  confId = defaultConfId 
)
overridevirtual

write a new molecule to the file

Implements RDKit::MolWriter.


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