![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#include <FilterCatalog.h>
Public Types | |
typedef boost::shared_ptr< FilterCatalogEntry > | SENTRY |
typedef boost::shared_ptr< entryType_t > | CONST_SENTRY |
![]() | |
typedef entryType | entryType_t |
typedef paramType | paramType_t |
Public Member Functions | |
FilterCatalog () | |
FilterCatalog (FilterCatalogParams::FilterCatalogs catalogs) | |
FilterCatalog (const FilterCatalogParams ¶ms) | |
FilterCatalog (const FilterCatalog &rhs) | |
FilterCatalog (const std::string &binStr) | |
~FilterCatalog () | |
virtual std::string | Serialize () const |
return a serialized form of the Catalog as an std::string More... | |
virtual unsigned int | addEntry (FilterCatalogEntry *entry, bool updateFPLength=true) |
virtual unsigned int | addEntry (SENTRY entry, bool updateFPLength=true) |
bool | removeEntry (unsigned int idx) |
bool | removeEntry (CONST_SENTRY entry) |
virtual const FilterCatalogEntry * | getEntryWithIdx (unsigned int idx) const |
CONST_SENTRY | getEntry (unsigned int idx) const |
unsigned int | getIdxForEntry (const FilterCatalogEntry *entry) const |
returns the idx of the given entry, UINT_MAX if not found. More... | |
unsigned int | getIdxForEntry (CONST_SENTRY entry) const |
virtual unsigned int | getNumEntries () const |
returns the number of entries in the catalog More... | |
virtual void | setCatalogParams (FilterCatalogParams *params) |
Reset the current catalog to match the specified FilterCatalogParameters. More... | |
bool | hasMatch (const ROMol &mol) const |
Returns true if the molecule matches any entry in the catalog. More... | |
CONST_SENTRY | getFirstMatch (const ROMol &mol) const |
Returns the first match against the catalog. More... | |
const std::vector< CONST_SENTRY > | getMatches (const ROMol &mol) const |
Returns all entry matches to the molecule. More... | |
const std::vector< FilterMatch > | getFilterMatches (const ROMol &mol) const |
Returns all FilterMatches for the molecule. More... | |
![]() | |
Catalog () | |
virtual | ~Catalog () |
virtual unsigned int | addEntry (entryType *entry, bool updateFPLength=true)=0 |
adds an entry to the catalog 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... | |
Additional Inherited Members | |
![]() | |
unsigned int | d_fpLength |
the length of our fingerprint More... | |
paramType * | dp_cParams |
our params object More... | |
Definition at line 111 of file FilterCatalog.h.
typedef boost::shared_ptr<entryType_t> RDKit::FilterCatalog::CONST_SENTRY |
Definition at line 125 of file FilterCatalog.h.
typedef boost::shared_ptr<FilterCatalogEntry> RDKit::FilterCatalog::SENTRY |
Definition at line 114 of file FilterCatalog.h.
|
inline |
Definition at line 128 of file FilterCatalog.h.
|
inline |
Definition at line 130 of file FilterCatalog.h.
|
inline |
Definition at line 135 of file FilterCatalog.h.
|
inline |
Definition at line 139 of file FilterCatalog.h.
RDKit::FilterCatalog::FilterCatalog | ( | const std::string & | binStr | ) |
RDKit::FilterCatalog::~FilterCatalog | ( | ) |
|
virtual |
Adds a new FilterCatalogEntry to the catalog The catalog owns the entry
entry | The FilterCatalogEntry to add. |
updateFPLength | unused in the FilterCatalog object. |
|
virtual |
Adds a new FilterCatalogEntry to the catalog The catalog owns the entry
entry | The shared_ptr of the FilterCatalogEntry to add. |
updateFPLength | unused in the FilterCatalog object. |
CONST_SENTRY RDKit::FilterCatalog::getEntry | ( | unsigned int | idx | ) | const |
returns a particular FilterCatalogEntry in the Catalog memory safe version of getEntryWithIdx
|
virtual |
returns a particular FilterCatalogEntry in the Catalog required by Catalog.h API
Implements RDCatalog::Catalog< entryType, paramType >.
const std::vector<FilterMatch> RDKit::FilterCatalog::getFilterMatches | ( | const ROMol & | mol | ) | const |
Returns all FilterMatches for the molecule.
CONST_SENTRY RDKit::FilterCatalog::getFirstMatch | ( | const ROMol & | mol | ) | const |
Returns the first match against the catalog.
unsigned int RDKit::FilterCatalog::getIdxForEntry | ( | const FilterCatalogEntry * | entry | ) | const |
returns the idx of the given entry, UINT_MAX if not found.
unsigned int RDKit::FilterCatalog::getIdxForEntry | ( | CONST_SENTRY | entry | ) | const |
const std::vector<CONST_SENTRY> RDKit::FilterCatalog::getMatches | ( | const ROMol & | mol | ) | const |
Returns all entry matches to the molecule.
|
inlinevirtual |
returns the number of entries in the catalog
Implements RDCatalog::Catalog< entryType, paramType >.
Definition at line 201 of file FilterCatalog.h.
References RDKit::FilterCatalogCanSerialize(), and RDKIT_FILTERCATALOG_EXPORT.
bool RDKit::FilterCatalog::hasMatch | ( | const ROMol & | mol | ) | const |
Returns true if the molecule matches any entry in the catalog.
bool RDKit::FilterCatalog::removeEntry | ( | unsigned int | idx | ) |
Removes a FilterCatalogEntry from the catalog.
idx | The FilterCatalogEntry index for the entry to remove. n.b. removing an entry may change the indicies of other entries. To safely remove entries, remove entries with the highest idx first. |
bool RDKit::FilterCatalog::removeEntry | ( | CONST_SENTRY | entry | ) |
|
virtual |
return a serialized form of the Catalog as an std::string
Implements RDCatalog::Catalog< entryType, paramType >.
|
virtual |
Reset the current catalog to match the specified FilterCatalogParameters.