RDKit: RDKit::FilterCatalog Class Reference

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Public Types | Public Member Functions | List of all members
RDKit::FilterCatalog Class Reference

`#include <FilterCatalog.h>`

Inheritance diagram for RDKit::FilterCatalog:

## Public Types
typedef boost::shared_ptr< FilterCatalogEntry > | SENTRY
typedef boost::shared_ptr< entryType_t > | CONST_SENTRY
Public Types inherited from RDCatalog::Catalog< entryType, paramType >
typedef entryType | entryType_t
typedef paramType | paramType_t

## Public Member Functions
| FilterCatalog ()
| FilterCatalog (FilterCatalogParams::FilterCatalogs catalogs)
| FilterCatalog (const FilterCatalogParams &params)
| 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...
Public Member Functions inherited from RDCatalog::Catalog< entryType, paramType >
| 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
Protected Attributes inherited from RDCatalog::Catalog< entryType, paramType >
unsigned int | d_fpLength
| the length of our fingerprint More...
paramType * | dp_cParams
| our params object More...

## Detailed Description

Definition at line 110 of file FilterCatalog.h.

## Member Typedef Documentation

typedef boost::shared_ptr<entryType_t> RDKit::FilterCatalog::CONST_SENTRY

Definition at line 124 of file FilterCatalog.h.

typedef boost::shared_ptr<FilterCatalogEntry> RDKit::FilterCatalog::SENTRY

Definition at line 113 of file FilterCatalog.h.

## Constructor & Destructor Documentation

RDKit::FilterCatalog::FilterCatalog | ( |  | ) |
| inline

Definition at line 127 of file FilterCatalog.h.

RDKit::FilterCatalog::FilterCatalog | ( | FilterCatalogParams::FilterCatalogs | catalogs | ) |
| inline

Definition at line 129 of file FilterCatalog.h.

RDKit::FilterCatalog::FilterCatalog | ( | const FilterCatalogParams & | params | ) |
| inline

Definition at line 134 of file FilterCatalog.h.

RDKit::FilterCatalog::FilterCatalog | ( | const FilterCatalog & | rhs | ) |
| inline

Definition at line 138 of file FilterCatalog.h.

References RDKit::FilterCatalogParams::Serialize().

RDKit::FilterCatalog::FilterCatalog | ( | const std::string & | binStr | ) |

RDKit::FilterCatalog::~FilterCatalog | ( |  | ) |

## Member Function Documentation

virtual unsigned int RDKit::FilterCatalog::addEntry | ( | FilterCatalogEntry * | entry,
|  | bool | updateFPLength = `true`
| ) |  |
| virtual

Adds a new FilterCatalogEntry to the catalog The catalog owns the entry

Parameters

  entry | The FilterCatalogEntry to add.
  updateFPLength | unused in the FilterCatalog object.

virtual unsigned int RDKit::FilterCatalog::addEntry | ( | SENTRY | entry,
|  | bool | updateFPLength = `true`
| ) |  |
| virtual

Adds a new FilterCatalogEntry to the catalog The catalog owns the entry

Parameters

  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 const FilterCatalogEntry* RDKit::FilterCatalog::getEntryWithIdx | ( | unsigned int | idx | ) | const
| 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.

virtual unsigned int RDKit::FilterCatalog::getNumEntries | ( |  | ) | const
| inlinevirtual

returns the number of entries in the catalog

Implements RDCatalog::Catalog< entryType, paramType >.

Definition at line 200 of file FilterCatalog.h.

References RDKit::FilterCatalogCanSerialize().

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.

Parameters

  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 std::string RDKit::FilterCatalog::Serialize | ( |  | ) | const
| virtual

return a serialized form of the Catalog as an std::string

Implements RDCatalog::Catalog< entryType, paramType >.

virtual void RDKit::FilterCatalog::setCatalogParams | ( | FilterCatalogParams * | params | ) |
| virtual

Reset the current catalog to match the specified FilterCatalogParameters.

The documentation for this class was generated from the following file:

- FilterCatalog.h