RDKit
Open-source cheminformatics and machine learning.
RDKit::MolHolder Class Reference

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

#include <SubstructLibrary.h>

Inheritance diagram for RDKit::MolHolder:
RDKit::MolHolderBase

Public Member Functions

 MolHolder ()
 
virtual unsigned int addMol (const ROMol &m)
 
virtual boost::shared_ptr< ROMolgetMol (unsigned int idx) const
 
virtual unsigned int size () const
 Get the current library size. More...
 
- 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 70 of file SubstructLibrary.h.

Constructor & Destructor Documentation

RDKit::MolHolder::MolHolder ( )
inline

Definition at line 74 of file SubstructLibrary.h.

Member Function Documentation

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 76 of file SubstructLibrary.h.

References RDKit::MolHolderBase::size().

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

Implements RDKit::MolHolderBase.

Definition at line 81 of file SubstructLibrary.h.

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

Get the current library size.

Implements RDKit::MolHolderBase.

Definition at line 87 of file SubstructLibrary.h.


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