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RDKit
Open-source cheminformatics and machine learning.
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Concrete class that holds molecules in memory. More...
#include <SubstructLibrary.h>
Public Member Functions | |
MolHolder () | |
virtual unsigned int | addMol (const ROMol &m) |
virtual boost::shared_ptr< ROMol > | getMol (unsigned int idx) const |
virtual unsigned int | size () const |
Get the current library size. More... | |
std::vector< boost::shared_ptr< ROMol > > & | getMols () |
const std::vector< boost::shared_ptr< ROMol > > & | getMols () const |
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virtual | ~MolHolderBase () |
Concrete class that holds molecules in memory.
This is currently one of the faster implementations. However it is very memory intensive.
Definition at line 73 of file SubstructLibrary.h.
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inline |
Definition at line 77 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 79 of file SubstructLibrary.h.
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inlinevirtual |
Implements RDKit::MolHolderBase.
Definition at line 84 of file SubstructLibrary.h.
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inline |
Definition at line 93 of file SubstructLibrary.h.
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inline |
Definition at line 94 of file SubstructLibrary.h.
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inlinevirtual |
Get the current library size.
Implements RDKit::MolHolderBase.
Definition at line 89 of file SubstructLibrary.h.