RDKit::MolHolder Class Reference

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

#include <SubstructLibrary.h>

Inheritance diagram for RDKit::MolHolder:

Public Member Functions
	MolHolder ()
virtual unsigned int	addMol (const ROMol &m)
virtual boost::shared_ptr< ROMol >	getMol (unsigned int idx) const
virtual unsigned int	size () const
	Get the current library size. More...
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 72 of file SubstructLibrary.h.

Constructor & Destructor Documentation

MolHolder()

RDKit::MolHolder::MolHolder ( )

inline

Definition at line 76 of file SubstructLibrary.h.

Member Function Documentation

addMol()

virtual unsigned int RDKit::MolHolder::addMol ( const ROMol &  m )

inlinevirtual

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

Implements RDKit::MolHolderBase.

Definition at line 78 of file SubstructLibrary.h.

getMol()

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

inlinevirtual

Implements RDKit::MolHolderBase.

Definition at line 83 of file SubstructLibrary.h.

getMols() [1/2]

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

inline

Definition at line 92 of file SubstructLibrary.h.

getMols() [2/2]

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

inline

Definition at line 93 of file SubstructLibrary.h.

size()

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

inlinevirtual

Get the current library size.

Implements RDKit::MolHolderBase.

Definition at line 88 of file SubstructLibrary.h.

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

• SubstructLibrary.h