RDKit::PDBWriter Class Reference

#include <MolWriters.h>

Inheritance diagram for RDKit::PDBWriter:

Public Member Functions
	PDBWriter (const std::string &fileName, unsigned int flavor=0)
	PDBWriter (std::ostream *outStream, bool takeOwnership=false, unsigned int flavor=0)
	~PDBWriter () override
void	write (const ROMol &mol, int confId=defaultConfId) override
	write a new molecule to the file
void	setProps (const STR_VECT &) override
void	flush () override
	flush the ostream
void	close () override
	close our stream (the writer cannot be used again)
unsigned int	numMols () const override
	get the number of molecules written so far
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 300 of file MolWriters.h.

Constructor & Destructor Documentation

PDBWriter() [1/2]

RDKit::PDBWriter::PDBWriter	(	const std::string &	fileName,
		unsigned int	flavor = 0 )

PDBWriter() [2/2]

RDKit::PDBWriter::PDBWriter	(	std::ostream *	outStream,
		bool	takeOwnership = false,
		unsigned int	flavor = 0 )

~PDBWriter()

RDKit::PDBWriter::~PDBWriter ( )

override

Member Function Documentation

close()

void RDKit::PDBWriter::close ( )

inlineoverridevirtual

close our stream (the writer cannot be used again)

Implements RDKit::MolWriter.

Definition at line 328 of file MolWriters.h.

References flush().

flush()

void RDKit::PDBWriter::flush ( )

inlineoverridevirtual

flush the ostream

Implements RDKit::MolWriter.

Definition at line 313 of file MolWriters.h.

References PRECONDITION.

Referenced by close().

numMols()

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

inlineoverridevirtual

get the number of molecules written so far

Implements RDKit::MolWriter.

Definition at line 340 of file MolWriters.h.

setProps()

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

inlineoverridevirtual

Implements RDKit::MolWriter.

Definition at line 310 of file MolWriters.h.

write()

void RDKit::PDBWriter::write ( const ROMol & mol, int confId = defaultConfId )

overridevirtual

write a new molecule to the file

Implements RDKit::MolWriter.

References RDKit::defaultConfId.

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

• MolWriters.h