#include <FilterCatalog.h>

Inheritance diagram for RDKit::FilterCatalog:

Public Types
typedef boost::shared_ptr< FilterCatalogEntry >	SENTRY

typedef boost::shared_ptr< const 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 () override

std::string	Serialize () const override
	return a serialized form of the Catalog as an std::string

unsigned int	addEntry (FilterCatalogEntry *entry, bool updateFPLength=true) override

virtual unsigned int	addEntry (SENTRY entry, bool updateFPLength=true)

bool	removeEntry (unsigned int idx)

bool	removeEntry (CONST_SENTRY entry)

const FilterCatalogEntry *	getEntryWithIdx (unsigned int idx) const override

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.

unsigned int	getIdxForEntry (CONST_SENTRY entry) const

unsigned int	getNumEntries () const override
	returns the number of entries in the catalog

void	setCatalogParams (const FilterCatalogParams *params) override
	Reset the current catalog to match the specified FilterCatalogParameters.

bool	hasMatch (const ROMol &mol) const
	Returns true if the molecule matches any entry in the catalog.

CONST_SENTRY	getFirstMatch (const ROMol &mol) const
	Returns the first match against the catalog.

const std::vector< CONST_SENTRY >	getMatches (const ROMol &mol) const
	Returns all entry matches to the molecule.

const std::vector< FilterMatch >	getFilterMatches (const ROMol &mol) const
	Returns all FilterMatches for the molecule.

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

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

Additional Inherited Members
Protected Attributes inherited from RDCatalog::Catalog< entryType, paramType >
unsigned int	d_fpLength {0}
	the length of our fingerprint

paramType *	dp_cParams
	our params object

Detailed Description

Definition at line 122 of file FilterCatalog.h.

Member Typedef Documentation

◆ CONST_SENTRY

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

Definition at line 129 of file FilterCatalog.h.

◆ SENTRY

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

Definition at line 125 of file FilterCatalog.h.

Constructor & Destructor Documentation

◆ FilterCatalog() [1/5]

RDKit::FilterCatalog::FilterCatalog ( )

inline

Definition at line 131 of file FilterCatalog.h.

◆ FilterCatalog() [2/5]

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

inline

Definition at line 133 of file FilterCatalog.h.

◆ FilterCatalog() [3/5]

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

inline

Definition at line 139 of file FilterCatalog.h.

◆ FilterCatalog() [4/5]

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

inline

Definition at line 143 of file FilterCatalog.h.

◆ FilterCatalog() [5/5]

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

◆ ~FilterCatalog()

RDKit::FilterCatalog::~FilterCatalog ( )

override

Member Function Documentation

◆ addEntry() [1/2]

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

override

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

Parameters

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

◆ addEntry() [2/2]

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.

◆ getEntry()

CONST_SENTRY RDKit::FilterCatalog::getEntry ( unsigned int idx ) const

returns a particular FilterCatalogEntry in the Catalog memory safe version of getEntryWithIdx

◆ getEntryWithIdx()

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

overridevirtual

returns a particular FilterCatalogEntry in the Catalog required by Catalog.h API

Implements RDCatalog::Catalog< entryType, paramType >.

◆ getFilterMatches()

const std::vector< FilterMatch > RDKit::FilterCatalog::getFilterMatches ( const ROMol & mol ) const

Returns all FilterMatches for the molecule.

◆ getFirstMatch()

CONST_SENTRY RDKit::FilterCatalog::getFirstMatch ( const ROMol & mol ) const

Returns the first match against the catalog.

◆ getIdxForEntry() [1/2]

unsigned int RDKit::FilterCatalog::getIdxForEntry ( const FilterCatalogEntry * entry ) const

returns the idx of the given entry, UINT_MAX if not found.

◆ getIdxForEntry() [2/2]

unsigned int RDKit::FilterCatalog::getIdxForEntry ( CONST_SENTRY entry ) const

◆ getMatches()

const std::vector< CONST_SENTRY > RDKit::FilterCatalog::getMatches ( const ROMol & mol ) const

Returns all entry matches to the molecule.

◆ getNumEntries()

unsigned int RDKit::FilterCatalog::getNumEntries ( ) const

inlineoverridevirtual

returns the number of entries in the catalog

Implements RDCatalog::Catalog< entryType, paramType >.

Definition at line 205 of file FilterCatalog.h.

◆ hasMatch()

bool RDKit::FilterCatalog::hasMatch ( const ROMol & mol ) const

Returns true if the molecule matches any entry in the catalog.

◆ removeEntry() [1/2]

bool RDKit::FilterCatalog::removeEntry ( CONST_SENTRY entry )

◆ removeEntry() [2/2]

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 indices of other entries. To safely remove entries, remove entries with the highest idx first.

◆ Serialize()

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

overridevirtual

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

Implements RDCatalog::Catalog< entryType, paramType >.

◆ setCatalogParams()

void RDKit::FilterCatalog::setCatalogParams ( const FilterCatalogParams * params )

override

Reset the current catalog to match the specified FilterCatalogParameters.

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

FilterCatalog.h

Public Types

Public Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ CONST_SENTRY

◆ SENTRY

Constructor & Destructor Documentation

◆ FilterCatalog() [1/5]

◆ FilterCatalog() [2/5]

◆ FilterCatalog() [3/5]

◆ FilterCatalog() [4/5]

◆ FilterCatalog() [5/5]

◆ ~FilterCatalog()

Member Function Documentation

◆ addEntry() [1/2]

◆ addEntry() [2/2]

◆ getEntry()

◆ getEntryWithIdx()

◆ getFilterMatches()

◆ getFirstMatch()

◆ getIdxForEntry() [1/2]

◆ getIdxForEntry() [2/2]

◆ getMatches()

◆ getNumEntries()

◆ hasMatch()

◆ removeEntry() [1/2]

◆ removeEntry() [2/2]

◆ Serialize()

◆ setCatalogParams()