RDKit::MolHolder Class Reference

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

#include <SubstructLibrary.h>

Inheritance diagram for RDKit::MolHolder:

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

Detailed Description

Concrete class that holds molecules in memory.

This is currently one of the faster implementations. However it is very memory intensive.

Definition at line 87 of file SubstructLibrary.h.

Constructor & Destructor Documentation

MolHolder()

RDKit::MolHolder::MolHolder ( )

inline

Definition at line 91 of file SubstructLibrary.h.

Member Function Documentation

addMol()

unsigned int RDKit::MolHolder::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 93 of file SubstructLibrary.h.

getMol()

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

inlineoverridevirtual

Implements RDKit::MolHolderBase.

Definition at line 98 of file SubstructLibrary.h.

getMols() [1/2]

std::vector< boost::shared_ptr< ROMol > > & RDKit::MolHolder::getMols ( )

inline

Definition at line 109 of file SubstructLibrary.h.

getMols() [2/2]

const std::vector< boost::shared_ptr< ROMol > > & RDKit::MolHolder::getMols ( ) const

inline

Definition at line 110 of file SubstructLibrary.h.

size()

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

inlineoverridevirtual

Get the current library size.

Implements RDKit::MolHolderBase.

Definition at line 105 of file SubstructLibrary.h.

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

• SubstructLibrary.h