RDKit::PDBMolSupplier Class Reference

lazy file parser for PDB files More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::PDBMolSupplier:

Public Member Functions
	PDBMolSupplier (std::istream *inStream, bool takeOwnership=true, bool sanitize=true, bool removeHs=true, unsigned int flavor=0, bool proximityBonding=true)
	PDBMolSupplier (const std::string &fname, bool sanitize=true, bool removeHs=true, unsigned int flavor=0, bool proximityBonding=true)
	~PDBMolSupplier () override
void	init () override
void	reset () override
ROMol *	next () override
bool	atEnd () override
Public Member Functions inherited from RDKit::MolSupplier
	MolSupplier ()
virtual	~MolSupplier ()
virtual void	init ()=0
virtual void	reset ()=0
virtual bool	atEnd ()=0
virtual ROMol *	next ()=0
virtual void	close ()

Protected Attributes
bool	df_sanitize
bool	df_removeHs
bool	df_proximityBonding
unsigned int	d_flavor
Protected Attributes inherited from RDKit::MolSupplier
std::istream *	dp_inStream = nullptr
bool	df_owner = false

Additional Inherited Members
Protected Member Functions inherited from RDKit::MolSupplier
std::istream *	openAndCheckStream (const std::string &filename)

Detailed Description

lazy file parser for PDB files

Definition at line 381 of file MolSupplier.h.

Constructor & Destructor Documentation

PDBMolSupplier() [1/2]

RDKit::PDBMolSupplier::PDBMolSupplier ( std::istream *  inStream, bool  takeOwnership = true, bool  sanitize = true, bool  removeHs = true, unsigned int  flavor = 0, bool  proximityBonding = true  )

explicit

PDBMolSupplier() [2/2]

RDKit::PDBMolSupplier::PDBMolSupplier ( const std::string &  fname, bool  sanitize = true, bool  removeHs = true, unsigned int  flavor = 0, bool  proximityBonding = true  )

explicit

~PDBMolSupplier()

RDKit::PDBMolSupplier::~PDBMolSupplier ( )

inlineoverride

Definition at line 391 of file MolSupplier.h.

Member Function Documentation

atEnd()

bool RDKit::PDBMolSupplier::atEnd ( )

overridevirtual

Implements RDKit::MolSupplier.

init()

void RDKit::PDBMolSupplier::init ( )

overridevirtual

Implements RDKit::MolSupplier.

next()

ROMol * RDKit::PDBMolSupplier::next ( )

overridevirtual

Implements RDKit::MolSupplier.

reset()

void RDKit::PDBMolSupplier::reset ( )

overridevirtual

Implements RDKit::MolSupplier.

Member Data Documentation

d_flavor

unsigned int RDKit::PDBMolSupplier::d_flavor

protected

Definition at line 400 of file MolSupplier.h.

df_proximityBonding

bool RDKit::PDBMolSupplier::df_proximityBonding

protected

Definition at line 399 of file MolSupplier.h.

df_removeHs

bool RDKit::PDBMolSupplier::df_removeHs

protected

Definition at line 399 of file MolSupplier.h.

df_sanitize

bool RDKit::PDBMolSupplier::df_sanitize

protected

Definition at line 399 of file MolSupplier.h.

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

• MolSupplier.h