![]() |
RDKit
Open-source cheminformatics and machine learning.
|
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 |
![]() | |
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 72 of file SubstructLibrary.h.
|
inline |
Definition at line 76 of file SubstructLibrary.h.
|
inlinevirtual |
Add a new molecule to the substructure search library Returns the molecules index in the library
Implements RDKit::MolHolderBase.
Definition at line 78 of file SubstructLibrary.h.
|
inlinevirtual |
Implements RDKit::MolHolderBase.
Definition at line 83 of file SubstructLibrary.h.
|
inline |
Definition at line 92 of file SubstructLibrary.h.
|
inline |
Definition at line 93 of file SubstructLibrary.h.
|
inlinevirtual |
Get the current library size.
Implements RDKit::MolHolderBase.
Definition at line 88 of file SubstructLibrary.h.