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

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

#include <SubstructLibrary.h>

Inheritance diagram for RDKit::CachedTrustedSmilesMolHolder:

Public Member Functions

 CachedTrustedSmilesMolHolder ()
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 trusted smiles strings in memory.

A trusted smiles is essentially a smiles string that RDKit has generated. This indicates that fewer sanitization steps are required. See http://rdkit.blogspot.com/2016/09/avoiding-unnecessary-work-and.html

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 187 of file SubstructLibrary.h.

Constructor & Destructor Documentation

RDKit::CachedTrustedSmilesMolHolder::CachedTrustedSmilesMolHolder ( )

Definition at line 191 of file SubstructLibrary.h.

Member Function Documentation

virtual unsigned int RDKit::CachedTrustedSmilesMolHolder::addMol ( const ROMol m)

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

Implements RDKit::MolHolderBase.

Definition at line 193 of file SubstructLibrary.h.

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

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

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

Definition at line 201 of file SubstructLibrary.h.

References RDKit::MolHolderBase::size().

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

Get the current library size.

Implements RDKit::MolHolderBase.

Definition at line 215 of file SubstructLibrary.h.

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