RDKit::v2::FileParsers::MolSupplier Class Reference

#include <MolSupplier.h>

Inheritance diagram for RDKit::v2::FileParsers::MolSupplier:

Public Member Functions
	MolSupplier ()
virtual	~MolSupplier ()
virtual void	init ()=0
virtual void	reset ()=0
virtual bool	atEnd ()=0
virtual std::unique_ptr< RWMol >	next ()=0
virtual void	close ()

Protected Member Functions
std::istream *	openAndCheckStream (const std::string &filename)

Protected Attributes
std::istream *	dp_inStream = nullptr
bool	df_owner = false

Detailed Description

Here are some of the ways one can interact with MolSuppliers:

1) Lazy (works with forward and random access suppliers): while(!supplier.atEnd()){ auto mol = supplier.next(); // mol is a std::unique_ptr<RWMol> if(mol){ do something; } }

2) Range based for loops (works with forward and random access suppliers): for(auto mol : supplier){ if(mol) { do something; // mol is a shared_ptr<RWMol> } }

3) Random Access: for(int i=0;i<supplier.length();i++){ auto mol = supplier[i]; // mol is a std::unique_ptr<RWMol> if(mol){ do something; } }

4) Random access supplier also support caching: supplier.setCaching(true); for(auto mol : supplier){ if(mol) { do something; // mol is a shared_ptr<RWMol> } } Subsequent iterations will be much faster as the molecules are cached after the first read.

It's also possible to access the cached molecules directly using the getShared method: supplier.setCaching(true); for(int i=0;i<supplier.length();i++){ auto mol = supplier.getShared(i); // mol is a std::shared_ptr<RWMol>; if(mol){ do something; } }

5) Random access suppliers can also be used with parallel algorithms: supplier.setCaching(true); std::for_each(std::execution::par, supplier.begin(), supplier.end(), [](auto mol) { if (mol) { do something; } });

Caching is not required here, but if you are planning on working with the molecules multiple times, it can speed things up significantly.

Definition at line 106 of file MolSupplier.h.

Constructor & Destructor Documentation

MolSupplier()

RDKit::v2::FileParsers::MolSupplier::MolSupplier ( )

inline

Definition at line 109 of file MolSupplier.h.

~MolSupplier()

virtual RDKit::v2::FileParsers::MolSupplier::~MolSupplier ( )

inlinevirtual

Definition at line 110 of file MolSupplier.h.

Member Function Documentation

atEnd()

virtual bool RDKit::v2::FileParsers::MolSupplier::atEnd ( )

pure virtual

Implemented in RDKit::v2::FileParsers::ForwardSDMolSupplier, RDKit::v2::FileParsers::SDMolSupplier, RDKit::v2::FileParsers::SmilesMolSupplier, and RDKit::v2::FileParsers::TDTMolSupplier.

close()

virtual void RDKit::v2::FileParsers::MolSupplier::close ( )

inlinevirtual

Definition at line 116 of file MolSupplier.h.

References df_owner, and dp_inStream.

Referenced by RDKit::v2::FileParsers::ForwardSDMolSupplier::~ForwardSDMolSupplier(), RDKit::v2::FileParsers::SDMolSupplier::~SDMolSupplier(), RDKit::v2::FileParsers::SmilesMolSupplier::~SmilesMolSupplier(), and RDKit::v2::FileParsers::TDTMolSupplier::~TDTMolSupplier().

init()

virtual void RDKit::v2::FileParsers::MolSupplier::init ( )

pure virtual

Implemented in RDKit::v2::FileParsers::ForwardSDMolSupplier, RDKit::v2::FileParsers::SDMolSupplier, RDKit::v2::FileParsers::SmilesMolSupplier, and RDKit::v2::FileParsers::TDTMolSupplier.

next()

virtual std::unique_ptr< RWMol > RDKit::v2::FileParsers::MolSupplier::next ( )

pure virtual

Implemented in RDKit::v2::FileParsers::ForwardSDMolSupplier, RDKit::v2::FileParsers::SDMolSupplier, RDKit::v2::FileParsers::SmilesMolSupplier, and RDKit::v2::FileParsers::TDTMolSupplier.

openAndCheckStream()

std::istream * RDKit::v2::FileParsers::MolSupplier::openAndCheckStream ( const std::string & filename )

inlineprotected

Definition at line 140 of file MolSupplier.h.

reset()

virtual void RDKit::v2::FileParsers::MolSupplier::reset ( )

pure virtual

Implemented in RDKit::v2::FileParsers::ForwardSDMolSupplier, RDKit::v2::FileParsers::SDMolSupplier, RDKit::v2::FileParsers::SmilesMolSupplier, and RDKit::v2::FileParsers::TDTMolSupplier.

Member Data Documentation

df_owner

bool RDKit::v2::FileParsers::MolSupplier::df_owner = false

protected

Definition at line 136 of file MolSupplier.h.

Referenced by close().

dp_inStream

std::istream* RDKit::v2::FileParsers::MolSupplier::dp_inStream = nullptr

protected

Definition at line 134 of file MolSupplier.h.

Referenced by close().

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

• MolSupplier.h