RDKit::FilterCatalog Class Reference

#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< FilterCatalogEntry, FilterCatalogParams >
typedef FilterCatalogEntry	entryType_t
typedef FilterCatalogParams	paramType_t
typedef FilterCatalogEntry	entryType_t
typedef FilterCatalogParams	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< FilterCatalogEntry, FilterCatalogParams >
	Catalog ()
virtual	~Catalog ()
virtual unsigned int	addEntry (FilterCatalogEntry *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 FilterCatalogParams *params)
	sets our parameters by copying the params argument
const FilterCatalogParams *	getCatalogParams () const
	returns a pointer to our parameters
	Catalog ()
virtual	~Catalog ()
virtual unsigned int	addEntry (FilterCatalogEntry *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 FilterCatalogParams *params)
	sets our parameters by copying the params argument
const FilterCatalogParams *	getCatalogParams () const
	returns a pointer to our parameters

Additional Inherited Members
Protected Attributes inherited from RDCatalog::Catalog< FilterCatalogEntry, FilterCatalogParams >
unsigned int	d_fpLength
	the length of our fingerprint
FilterCatalogParams *	dp_cParams
	our params object
unsigned int	d_fpLength
	the length of our fingerprint
FilterCatalogParams *	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.

Referenced by FilterCatalog().

FilterCatalog() [2/5]

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

inline

Definition at line 133 of file FilterCatalog.h.

References setCatalogParams().

FilterCatalog() [3/5]

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

inline

Definition at line 139 of file FilterCatalog.h.

References setCatalogParams().

FilterCatalog() [4/5]

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

inline

Definition at line 143 of file FilterCatalog.h.

References FilterCatalog().

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< FilterCatalogEntry, FilterCatalogParams >.

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< FilterCatalogEntry, FilterCatalogParams >.

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< FilterCatalogEntry, FilterCatalogParams >.

setCatalogParams()

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

override

Reset the current catalog to match the specified FilterCatalogParameters.

Referenced by FilterCatalog(), and FilterCatalog().

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

• FilterCatalog.h