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

lazy file parser for PDB files More...

#include <MolSupplier.h>

Inheritance diagram for RDKit::PDBMolSupplier:
RDKit::MolSupplier

Public Member Functions

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

Protected Attributes

bool df_sanitize
 
bool df_removeHs
 
unsigned int d_flavor
 
- Protected Attributes inherited from RDKit::MolSupplier
std::istream * dp_inStream
 
bool df_owner
 

Detailed Description

lazy file parser for PDB files

Definition at line 330 of file MolSupplier.h.

Constructor & Destructor Documentation

RDKit::PDBMolSupplier::PDBMolSupplier ( std::istream *  inStream,
bool  takeOwnership = true,
bool  sanitize = true,
bool  removeHs = true,
unsigned int  flavor = 0 
)
explicit
RDKit::PDBMolSupplier::PDBMolSupplier ( const std::string &  fname,
bool  sanitize = true,
bool  removeHs = true,
unsigned int  flavor = 0 
)
explicit
virtual RDKit::PDBMolSupplier::~PDBMolSupplier ( )
inlinevirtual

Member Function Documentation

virtual bool RDKit::PDBMolSupplier::atEnd ( )
virtual

Implements RDKit::MolSupplier.

virtual void RDKit::PDBMolSupplier::init ( )
virtual

Implements RDKit::MolSupplier.

virtual ROMol* RDKit::PDBMolSupplier::next ( )
virtual

Implements RDKit::MolSupplier.

virtual void RDKit::PDBMolSupplier::reset ( )
virtual

Implements RDKit::MolSupplier.

Member Data Documentation

unsigned int RDKit::PDBMolSupplier::d_flavor
protected

Definition at line 349 of file MolSupplier.h.

bool RDKit::PDBMolSupplier::df_removeHs
protected

Definition at line 348 of file MolSupplier.h.

bool RDKit::PDBMolSupplier::df_sanitize
protected

Definition at line 348 of file MolSupplier.h.


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