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

#include <MolWriters.h>

Inheritance diagram for RDKit::PDBWriter:
RDKit::MolWriter

Public Member Functions

 PDBWriter (const std::string &fileName, unsigned int flavor=0)
 
 PDBWriter (std::ostream *outStream, bool takeOwnership=false, unsigned int flavor=0)
 
 ~PDBWriter ()
 
void write (const ROMol &mol, int confId=defaultConfId)
 write a new molecule to the file More...
 
void setProps (const STR_VECT &)
 
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 PDBWriter is for writing molecules to Brookhaven Protein DataBank format files.

Definition at line 277 of file MolWriters.h.

Constructor & Destructor Documentation

RDKit::PDBWriter::PDBWriter ( const std::string &  fileName,
unsigned int  flavor = 0 
)
RDKit::PDBWriter::PDBWriter ( std::ostream *  outStream,
bool  takeOwnership = false,
unsigned int  flavor = 0 
)
RDKit::PDBWriter::~PDBWriter ( )

Member Function Documentation

void RDKit::PDBWriter::close ( )
inlinevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 304 of file MolWriters.h.

References RDKit::MolWriter::flush().

void RDKit::PDBWriter::flush ( )
inlinevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 290 of file MolWriters.h.

References PRECONDITION.

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

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 315 of file MolWriters.h.

void RDKit::PDBWriter::setProps ( const STR_VECT )
inlinevirtual

Implements RDKit::MolWriter.

Definition at line 287 of file MolWriters.h.

void RDKit::PDBWriter::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: