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 ()
unsigned int	addMol (const ROMol &m) override
unsigned int	addSmiles (const std::string &smiles)
boost::shared_ptr< ROMol >	getMol (unsigned int idx) const override
unsigned int	size () const override
	Get the current library size.
std::vector< std::string > &	getMols ()
const std::vector< std::string > &	getMols () const
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 217 of file SubstructLibrary.h.

Constructor & Destructor Documentation

CachedTrustedSmilesMolHolder()

RDKit::CachedTrustedSmilesMolHolder::CachedTrustedSmilesMolHolder ( )

inline

Definition at line 222 of file SubstructLibrary.h.

Member Function Documentation

addMol()

unsigned int RDKit::CachedTrustedSmilesMolHolder::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 224 of file SubstructLibrary.h.

addSmiles()

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

inline

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

Definition at line 232 of file SubstructLibrary.h.

getMol()

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

inlineoverridevirtual

Implements RDKit::MolHolderBase.

Definition at line 237 of file SubstructLibrary.h.

getMols() [1/2]

std::vector< std::string > & RDKit::CachedTrustedSmilesMolHolder::getMols ( )

inline

Definition at line 253 of file SubstructLibrary.h.

getMols() [2/2]

const std::vector< std::string > & RDKit::CachedTrustedSmilesMolHolder::getMols ( ) const

inline

Definition at line 254 of file SubstructLibrary.h.

size()

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

inlineoverridevirtual

Get the current library size.

Implements RDKit::MolHolderBase.

Definition at line 249 of file SubstructLibrary.h.

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

• SubstructLibrary.h