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 ()
 
void setProps (const STR_VECT &propNames)
 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)
 write a new molecule to the file More...
 
void flush ()
 flush the ostream More...
 
void close ()
 close our stream (the writer cannot be used again) More...
 
unsigned int numMols () const
 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 201 of file MolWriters.h.

Constructor & Destructor Documentation

RDKit::TDTWriter::TDTWriter ( const std::string &  fileName)
Parameters
fileName: filename to write to ("-" to write to stdout)
RDKit::TDTWriter::TDTWriter ( std::ostream *  outStream,
bool  takeOwnership = false 
)
RDKit::TDTWriter::~TDTWriter ( )

Member Function Documentation

void RDKit::TDTWriter::close ( )
inlinevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 240 of file MolWriters.h.

References RDKit::MolWriter::flush().

void RDKit::TDTWriter::flush ( )
inlinevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 226 of file MolWriters.h.

References PRECONDITION.

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

Definition at line 260 of file MolWriters.h.

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

Definition at line 254 of file MolWriters.h.

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

Definition at line 257 of file MolWriters.h.

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

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 251 of file MolWriters.h.

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

Definition at line 259 of file MolWriters.h.

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

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

Implements RDKit::MolWriter.

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

Definition at line 253 of file MolWriters.h.

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

Definition at line 256 of file MolWriters.h.

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

write a new molecule to the file

Implements RDKit::MolWriter.


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