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RDKit
Open-source cheminformatics and machine learning.
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Concrete class that holds trusted smiles strings in memory. More...
#include <SubstructLibrary.h>
Public Member Functions | |
CachedTrustedSmilesMolHolder () | |
virtual unsigned int | addMol (const ROMol &m) |
unsigned int | addSmiles (const std::string &smiles) |
virtual boost::shared_ptr< ROMol > | getMol (unsigned int idx) const |
virtual unsigned int | size () const |
Get the current library size. More... | |
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virtual | ~MolHolderBase () |
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 185 of file SubstructLibrary.h.
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inline |
Definition at line 189 of file SubstructLibrary.h.
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inlinevirtual |
Add a new molecule to the substructure search library Returns the molecules index in the library
Implements RDKit::MolHolderBase.
Definition at line 191 of file SubstructLibrary.h.
References RDKit::MolToSmiles().
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inline |
Add a smiles to the dataset, no validation is done to the inputs.
Definition at line 199 of file SubstructLibrary.h.
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inlinevirtual |
Implements RDKit::MolHolderBase.
Definition at line 204 of file SubstructLibrary.h.
References RDKit::SmilesToMol(), and RDKit::ROMol::updatePropertyCache().
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inlinevirtual |
Get the current library size.
Implements RDKit::MolHolderBase.
Definition at line 212 of file SubstructLibrary.h.