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

Concrete class that holds smiles strings in memory. More...

#include <SubstructLibrary.h>

Inheritance diagram for RDKit::CachedSmilesMolHolder:
RDKit::MolHolderBase

Public Member Functions

 CachedSmilesMolHolder ()
 
virtual unsigned int addMol (const ROMol &m)
 
unsigned int addSmiles (const std::string &smiles)
 
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 smiles strings in memory.

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

See RDKit::FPHolder

Definition at line 141 of file SubstructLibrary.h.

Constructor & Destructor Documentation

RDKit::CachedSmilesMolHolder::CachedSmilesMolHolder ( )
inline

Definition at line 145 of file SubstructLibrary.h.

Member Function Documentation

virtual unsigned int RDKit::CachedSmilesMolHolder::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 147 of file SubstructLibrary.h.

References RDKit::MolToSmiles(), and RDKit::MolHolderBase::size().

unsigned int RDKit::CachedSmilesMolHolder::addSmiles ( const std::string &  smiles)
inline

Add a smiles to the dataset, no validation is done to the inputs.

Definition at line 155 of file SubstructLibrary.h.

References RDKit::MolHolderBase::size().

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

Implements RDKit::MolHolderBase.

Definition at line 160 of file SubstructLibrary.h.

References RDKit::SmilesToMol().

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

Get the current library size.

Implements RDKit::MolHolderBase.

Definition at line 168 of file SubstructLibrary.h.


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