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RDKit
Open-source cheminformatics and machine learning.
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Concrete class that holds smiles strings in memory. More...
#include <SubstructLibrary.h>
Public Member Functions | |
CachedSmilesMolHolder () | |
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... | |
std::vector< std::string > & | getMols () |
const std::vector< std::string > & | getMols () const |
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virtual | ~MolHolderBase () |
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 147 of file SubstructLibrary.h.
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inline |
Definition at line 152 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 154 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 162 of file SubstructLibrary.h.
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inlinevirtual |
Implements RDKit::MolHolderBase.
Definition at line 167 of file SubstructLibrary.h.
References RDKit::SmilesToMol().
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inline |
Definition at line 178 of file SubstructLibrary.h.
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inline |
Definition at line 179 of file SubstructLibrary.h.
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inlinevirtual |
Get the current library size.
Implements RDKit::MolHolderBase.
Definition at line 174 of file SubstructLibrary.h.