![]() |
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 | |
| virtual unsigned int | addEntry (entryType *entry, bool updateFPLength=true)=0 |
| adds an entry to the catalog | |
| virtual const entryType * | getEntryWithIdx (unsigned int idx) const =0 |
| returns a particular entry in the Catalog | |
| virtual unsigned int | getNumEntries () const =0 |
| returns the number of entries | |
| unsigned int | getFPLength () const |
| returns the length of our fingerprint | |
| void | setFPLength (unsigned int val) |
| sets our fingerprint length | |
| virtual void | setCatalogParams (const paramType *params) |
sets our parameters by copying the params argument | |
| const paramType * | getCatalogParams () const |
| returns a pointer to our parameters | |
Protected Attributes | |
| unsigned int | d_fpLength {0} |
| the length of our fingerprint | |
| paramType * | dp_cParams |
| our params object | |
abstract base class for a catalog object
| typedef entryType RDCatalog::Catalog< entryType, paramType >::entryType_t |
| typedef paramType RDCatalog::Catalog< entryType, paramType >::paramType_t |
|
inline |
Definition at line 46 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::HierarchCatalog().
|
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::HierarchCatalog< entryType, paramType, orderType >.
|
inline |
returns a pointer to our parameters
Definition at line 101 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::toStream().
|
pure virtual |
returns a particular entry in the Catalog
Implemented in RDCatalog::HierarchCatalog< entryType, paramType, orderType >, RDCatalog::HierarchCatalog< AcidBaseCatalogEntry, AcidBaseCatalogParams, int >, RDCatalog::HierarchCatalog< AcidBaseCatalogEntry, AcidBaseCatalogParams, int >, RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >, RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >, RDCatalog::HierarchCatalog< FragmentCatalogEntry, FragmentCatalogParams, int >, RDCatalog::HierarchCatalog< FragmentCatalogEntry, FragmentCatalogParams, int >, RDCatalog::HierarchCatalog< MolCatalogEntry, MolCatalogParams, int >, RDCatalog::HierarchCatalog< MolCatalogEntry, MolCatalogParams, int >, RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int >, RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int >, RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int >, RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int >, and RDKit::FilterCatalog.
|
inline |
returns the length of our fingerprint
Definition at line 77 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::addEntry(), RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::getEntryWithBitId(), RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::getIdOfEntryWithBitId(), and RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::toStream().
|
pure virtual |
returns the number of entries
Implemented in RDCatalog::HierarchCatalog< entryType, paramType, orderType >, RDCatalog::HierarchCatalog< AcidBaseCatalogEntry, AcidBaseCatalogParams, int >, RDCatalog::HierarchCatalog< AcidBaseCatalogEntry, AcidBaseCatalogParams, int >, RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >, RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >, RDCatalog::HierarchCatalog< FragmentCatalogEntry, FragmentCatalogParams, int >, RDCatalog::HierarchCatalog< FragmentCatalogEntry, FragmentCatalogParams, int >, RDCatalog::HierarchCatalog< MolCatalogEntry, MolCatalogParams, int >, RDCatalog::HierarchCatalog< MolCatalogEntry, MolCatalogParams, int >, RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int >, RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int >, RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int >, RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int >, and RDKit::FilterCatalog.
|
pure virtual |
return a serialized form of the Catalog as an std::string
Implemented in RDCatalog::HierarchCatalog< entryType, paramType, orderType >, RDCatalog::HierarchCatalog< AcidBaseCatalogEntry, AcidBaseCatalogParams, int >, RDCatalog::HierarchCatalog< AcidBaseCatalogEntry, AcidBaseCatalogParams, int >, RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >, RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >, RDCatalog::HierarchCatalog< FragmentCatalogEntry, FragmentCatalogParams, int >, RDCatalog::HierarchCatalog< FragmentCatalogEntry, FragmentCatalogParams, int >, RDCatalog::HierarchCatalog< MolCatalogEntry, MolCatalogParams, int >, RDCatalog::HierarchCatalog< MolCatalogEntry, MolCatalogParams, int >, RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int >, RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int >, RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int >, RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int >, and RDKit::FilterCatalog.
|
inlinevirtual |
sets our parameters by copying the params argument
Definition at line 85 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::HierarchCatalog(), and RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::initFromStream().
|
inline |
sets our fingerprint length
Definition at line 81 of file Catalog.h.
Referenced by RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::addEntry(), and RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int >::initFromStream().
|
protected |
|
protected |