RDKit
Open-source cheminformatics and machine learning.
Public Member Functions | Protected Attributes | List of all members
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, 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 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.

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