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

#include <MolWriters.h>

Inheritance diagram for RDKit::SmilesWriter:
RDKit::MolWriter

Public Member Functions

 SmilesWriter (const std::string &fileName, const std::string &delimiter=" ", const std::string &nameHeader="Name", bool includeHeader=true, bool isomericSmiles=false, bool kekuleSmiles=false)
 
 SmilesWriter (std::ostream *outStream, std::string delimiter=" ", std::string nameHeader="Name", bool includeHeader=true, bool takeOwnership=false, bool isomericSmiles=false, bool kekuleSmiles=false)
 
 ~SmilesWriter ()
 
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...
 
- Public Member Functions inherited from RDKit::MolWriter
virtual ~MolWriter ()
 

Detailed Description

The SmilesWriter is for writing molecules and properties to delimited text files.

Definition at line 35 of file MolWriters.h.

Constructor & Destructor Documentation

RDKit::SmilesWriter::SmilesWriter ( const std::string &  fileName,
const std::string &  delimiter = " ",
const std::string &  nameHeader = "Name",
bool  includeHeader = true,
bool  isomericSmiles = false,
bool  kekuleSmiles = false 
)
Parameters
fileName: filename to write to ("-" to write to stdout)
delimiter: delimiter to use in the text file
nameHeader: used to label the name column in the output. If this is provided as the empty string, no names will be written.
includeHeader: toggles inclusion of a header line in the output
isomericSmiles: toggles generation of isomeric SMILES
kekuleSmiles: toggles the generation of kekule SMILES
RDKit::SmilesWriter::SmilesWriter ( std::ostream *  outStream,
std::string  delimiter = " ",
std::string  nameHeader = "Name",
bool  includeHeader = true,
bool  takeOwnership = false,
bool  isomericSmiles = false,
bool  kekuleSmiles = false 
)

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

RDKit::SmilesWriter::~SmilesWriter ( )

Member Function Documentation

void RDKit::SmilesWriter::close ( )
inlinevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 91 of file MolWriters.h.

References RDKit::MolWriter::flush().

void RDKit::SmilesWriter::flush ( )
inlinevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 77 of file MolWriters.h.

References PRECONDITION.

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

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 102 of file MolWriters.h.

void RDKit::SmilesWriter::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::SmilesWriter::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: