RDKit: RDKit::SDWriter Class Reference

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RDKit::SDWriter Class Reference

`#include <MolWriters.h>`

Inheritance diagram for RDKit::SDWriter:

## Public Member Functions
| SDWriter (const std::string &fileName)
| SDWriter (std::ostream *outStream, bool takeOwnership=false)
| ~SDWriter ()
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 | setForceV3000 (bool val)
bool | getForceV3000 () const
void | setKekulize (bool val)
bool | getKekulize () const
Public Member Functions inherited from RDKit::MolWriter
virtual | ~MolWriter ()

## Static Public Member Functions
static std::string | getText (const ROMol &mol, int confId=defaultConfId, bool kekulize=true, bool force_V3000=false, int molid=-1, STR_VECT *propNames=NULL)
| return the text that would be written to the file More...

## Detailed Description

The SDWriter is for writing molecules and properties to SD files

Definition at line 125 of file MolWriters.h.

## Constructor & Destructor Documentation

RDKit::SDWriter::SDWriter | ( | const std::string & | fileName | ) |

Parameters

  fileName | : filename to write to ("-" to write to stdout)

RDKit::SDWriter::SDWriter | ( | std::ostream * | outStream,
|  | bool | takeOwnership = `false`
| ) |  |

RDKit::SDWriter::~SDWriter | ( |  | ) |

## Member Function Documentation

void RDKit::SDWriter::close | ( |  | ) |
| inlinevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 169 of file MolWriters.h.

References flush().

void RDKit::SDWriter::flush | ( |  | ) |
| inlinevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 155 of file MolWriters.h.

References PRECONDITION.

Referenced by close().

bool RDKit::SDWriter::getForceV3000 | ( |  | ) | const
| inline

Definition at line 183 of file MolWriters.h.

bool RDKit::SDWriter::getKekulize | ( |  | ) | const
| inline

Definition at line 186 of file MolWriters.h.

static std::string RDKit::SDWriter::getText | ( | const ROMol & | mol,
|  | int | confId = `defaultConfId`,
|  | bool | kekulize = `true`,
|  | bool | force_V3000 = `false`,
|  | int | molid = `-1`,
|  | STR_VECT * | propNames = `NULL`
| ) |  |
| static

return the text that would be written to the file

unsigned int RDKit::SDWriter::numMols | ( |  | ) | const
| inlinevirtual

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 180 of file MolWriters.h.

void RDKit::SDWriter::setForceV3000 | ( | bool | val | ) |
| inline

Definition at line 182 of file MolWriters.h.

void RDKit::SDWriter::setKekulize | ( | bool | val | ) |
| inline

Definition at line 185 of file MolWriters.h.

void RDKit::SDWriter::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::SDWriter::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:

- MolWriters.h