![]() |
RDKit
Open-source cheminformatics and machine learning.
|
abstract base class for a catalog object More...
#include <Catalog.h>
Public Types | |
typedef entryType | entryType_t |
typedef paramType | paramType_t |
Public Member Functions | |
Catalog () | |
virtual | ~Catalog () |
virtual std::string | Serialize () const =0 |
return a serialized form of the Catalog as an std::string More... | |
virtual unsigned int | addEntry (entryType *entry, bool updateFPLength=true)=0 |
adds an entry to the catalog More... | |
virtual const entryType * | getEntryWithIdx (unsigned int idx) const =0 |
returns a particular entry in the Catalog More... | |
virtual unsigned int | getNumEntries () const =0 |
returns the number of entries More... | |
unsigned int | getFPLength () const |
returns the length of our fingerprint More... | |
void | setFPLength (unsigned int val) |
sets our fingerprint length More... | |
virtual void | setCatalogParams (paramType *params) |
sets our parameters by copying the params argument More... | |
const paramType * | getCatalogParams () const |
returns a pointer to our parameters More... | |
Protected Attributes | |
unsigned int | d_fpLength |
the length of our fingerprint More... | |
paramType * | dp_cParams |
our params object More... | |
abstract base class for a catalog object
typedef entryType RDCatalog::Catalog< entryType, paramType >::entryType_t |
typedef paramType RDCatalog::Catalog< entryType, paramType >::paramType_t |
|
inline |
|
inlinevirtual |
|
pure virtual |
adds an entry to the catalog
entry | the entry to be added |
updateFPLength | (optional) if this is true, our internal fingerprint length will also be updated. |
Implemented in RDCatalog::LinearCatalog< entryType, orderType >, and RDCatalog::HierarchCatalog< entryType, paramType, orderType >.
Referenced by RDCatalog::HierarchCatalog< entryType, paramType, orderType >::initFromStream(), and RDCatalog::Catalog< entryType, orderType >::~Catalog().
|
inline |
returns a pointer to our parameters
Definition at line 101 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< entryType, paramType, orderType >::toStream().
|
pure virtual |
returns a particular entry in the Catalog
Implemented in RDCatalog::LinearCatalog< entryType, orderType >, RDCatalog::HierarchCatalog< entryType, paramType, orderType >, and RDKit::FilterCatalog.
Referenced by RDCatalog::HierarchCatalog< entryType, paramType, orderType >::toStream(), and RDCatalog::Catalog< entryType, orderType >::~Catalog().
|
inline |
returns the length of our fingerprint
Definition at line 77 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< entryType, paramType, orderType >::addEntry(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getEntryWithBitId(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getIdOfEntryWithBitId(), and RDCatalog::HierarchCatalog< entryType, paramType, orderType >::toStream().
|
pure virtual |
returns the number of entries
Implemented in RDCatalog::HierarchCatalog< entryType, paramType, orderType >, and RDKit::FilterCatalog.
Referenced by RDCatalog::HierarchCatalog< entryType, paramType, orderType >::addEdge(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getEntryWithBitId(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getEntryWithIdx(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getIdOfEntryWithBitId(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::toStream(), and RDCatalog::Catalog< entryType, orderType >::~Catalog().
|
pure virtual |
return a serialized form of the Catalog as an std::string
Implemented in RDCatalog::HierarchCatalog< entryType, paramType, orderType >, and RDKit::FilterCatalog.
Referenced by RDCatalog::Catalog< entryType, orderType >::~Catalog().
|
inlinevirtual |
sets our parameters by copying the params
argument
Definition at line 85 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< entryType, paramType, orderType >::HierarchCatalog(), and RDCatalog::HierarchCatalog< entryType, paramType, orderType >::initFromStream().
|
inline |
sets our fingerprint length
Definition at line 81 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< entryType, paramType, orderType >::addEntry(), and RDCatalog::HierarchCatalog< entryType, paramType, orderType >::initFromStream().
|
protected |
the length of our fingerprint
Definition at line 109 of file Catalog.h.
Referenced by RDCatalog::Catalog< entryType, orderType >::getFPLength(), and RDCatalog::Catalog< entryType, orderType >::setFPLength().
|
protected |
our params object
Definition at line 110 of file Catalog.h.
Referenced by RDCatalog::Catalog< entryType, orderType >::getCatalogParams(), RDCatalog::Catalog< entryType, orderType >::setCatalogParams(), and RDCatalog::Catalog< entryType, orderType >::~Catalog().