RDKit::CachedMolHolder Class Reference

Concrete class that holds binary cached molecules in memory. More...

#include <SubstructLibrary.h>

Inheritance diagram for RDKit::CachedMolHolder:

Public Member Functions
	CachedMolHolder ()
unsigned int	addMol (const ROMol &m) override
unsigned int	addBinary (const std::string &pickle)
boost::shared_ptr< ROMol >	getMol (unsigned int idx) const override
unsigned int	size () const override
	Get the current library size.
std::vector< std::string > &	getMols ()
const std::vector< std::string > &	getMols () const
Public Member Functions inherited from RDKit::MolHolderBase
virtual	~MolHolderBase ()

Detailed Description

Concrete class that holds binary cached molecules in memory.

This implementation uses quite a bit less memory than the non cached implementation. However, due to the reduced speed it should be used in conjunction with a pattern fingerprinter.

See RDKit::FPHolder

Definition at line 121 of file SubstructLibrary.h.

Constructor & Destructor Documentation

CachedMolHolder()

RDKit::CachedMolHolder::CachedMolHolder ( )

inline

Definition at line 125 of file SubstructLibrary.h.

Member Function Documentation

addBinary()

unsigned int RDKit::CachedMolHolder::addBinary ( const std::string &  pickle )

inline

Adds a pickled binary molecule, no validity checking of the input is done.

Definition at line 135 of file SubstructLibrary.h.

addMol()

unsigned int RDKit::CachedMolHolder::addMol ( const ROMol &  m )

inlineoverridevirtual

Add a new molecule to the substructure search library Returns the molecules index in the library

Implements RDKit::MolHolderBase.

Definition at line 127 of file SubstructLibrary.h.

getMol()

boost::shared_ptr< ROMol > RDKit::CachedMolHolder::getMol ( unsigned int  idx ) const

inlineoverridevirtual

Implements RDKit::MolHolderBase.

Definition at line 140 of file SubstructLibrary.h.

getMols() [1/2]

std::vector< std::string > & RDKit::CachedMolHolder::getMols ( )

inline

Definition at line 153 of file SubstructLibrary.h.

getMols() [2/2]

const std::vector< std::string > & RDKit::CachedMolHolder::getMols ( ) const

inline

Definition at line 154 of file SubstructLibrary.h.

size()

unsigned int RDKit::CachedMolHolder::size ( ) const

inlineoverridevirtual

Get the current library size.

Implements RDKit::MolHolderBase.

Definition at line 149 of file SubstructLibrary.h.

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

• SubstructLibrary.h