allows use of recursive structure queries (e.g. recursive SMARTS) More...

#include <QueryOps.h>

Inheritance diagram for RDKit::RecursiveStructureQuery:

Public Member Functions
	RecursiveStructureQuery ()

	RecursiveStructureQuery (ROMol const *query, unsigned int serialNumber=0)
	initialize from an ROMol pointer More...

void	setQueryMol (ROMol const *query)
	sets the molecule we'll use recursively More...

ROMol const *	getQueryMol () const
	returns a pointer to our query molecule More...

Queries::Query< int, Atom const , true >	copy () const override
	returns a copy of this query More...

unsigned int	getSerialNumber () const

Public Member Functions inherited from Queries::SetQuery< int, Atom const *, true >
	SetQuery ()

void	insert (const int what)
	insert an entry into our `set` More...

void	clear ()
	clears our `set` More...

bool	Match (const Atom const * what) const override

Query< int, Atom const , needsConversion >	copy () const override
	returns a copy of this Query More...

CONTAINER_TYPE::const_iterator	beginSet () const

CONTAINER_TYPE::const_iterator	endSet () const

unsigned int	size () const

std::string	getFullDescription () const override
	returns a fuller text description More...

Public Member Functions inherited from Queries::Query< int, Atom const *, needsConversion >
	Query ()

virtual	~Query ()

void	setNegation (bool what)
	sets whether or not we are negated More...

bool	getNegation () const
	returns whether or not we are negated More...

void	setDescription (const std::string &descr)
	sets our text description More...

void	setDescription (const char *descr)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...

const std::string &	getDescription () const
	returns our text description More...

virtual std::string	getFullDescription () const
	returns a fuller text description More...

void	setTypeLabel (const std::string &typ)
	sets our type label More...

void	setTypeLabel (const char *typ)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...

const std::string &	getTypeLabel () const
	returns our text label. More...

void	setMatchFunc (bool(*what)(int))
	sets our match function More...

void	setDataFunc (int(what)(Atom const ))
	sets our data function More...

void	addChild (CHILD_TYPE child)
	adds a child to our list of children More...

CHILD_VECT_CI	beginChildren () const
	returns an iterator for the beginning of our child vector More...

CHILD_VECT_CI	endChildren () const
	returns an iterator for the end of our child vector More...

virtual bool	Match (const Atom const * arg) const
	returns whether or not we match the argument More...

virtual Query< int, Atom const , needsConversion >	copy () const
	returns a copy of this Query More...

Static Public Member Functions
static int	getAtIdx (Atom const *at)
	returns the index of an atom More...

Additional Inherited Members
Public Types inherited from Queries::SetQuery< int, Atom const *, true >
typedef std::set< int >	CONTAINER_TYPE

Public Types inherited from Queries::Query< int, Atom const *, needsConversion >
using	CHILD_TYPE = std::shared_ptr< Query< int, Atom const *, needsConversion > >

using	CHILD_VECT = std::vector< CHILD_TYPE >

using	CHILD_VECT_I = typename CHILD_VECT::iterator

using	CHILD_VECT_CI = typename CHILD_VECT::const_iterator

using	MATCH_FUNC_ARG_TYPE = int

using	DATA_FUNC_ARG_TYPE = Atom const *

Public Attributes inherited from Queries::Query< int, Atom const *, needsConversion >
bool(*)(int)	getMatchFunc () const
	returns our match function: More...

int()(Atom const )	getDataFunc () const
	returns our data function: More...

int(*	d_dataFunc )(Atom const *)

int(*	d_dataFuncSameType )(int)

Protected Member Functions inherited from Queries::Query< int, Atom const *, needsConversion >
int	TypeConvert (int what, Int2Type< false >) const
	calls our `dataFunc` (if it's set) on `what` and returns the result, otherwise returns `what` More...

int	TypeConvert (Atom const * what, Int2Type< true >) const

Protected Attributes inherited from Queries::SetQuery< int, Atom const *, true >
CONTAINER_TYPE	d_set

Protected Attributes inherited from Queries::Query< int, Atom const *, needsConversion >
int	d_val

int	d_tol

std::string	d_description

std::string	d_queryType

CHILD_VECT	d_children

bool	df_negate

bool(*	d_matchFunc )(int)

union {
MatchFuncArgType(* d_dataFunc )(DataFuncArgType)

MatchFuncArgType(* d_dataFuncSameType )(MatchFuncArgType)

};

Detailed Description

allows use of recursive structure queries (e.g. recursive SMARTS)

Definition at line 742 of file QueryOps.h.

Constructor & Destructor Documentation

◆ RecursiveStructureQuery() [1/2]

RDKit::RecursiveStructureQuery::RecursiveStructureQuery ( )

inline

Definition at line 745 of file QueryOps.h.

◆ RecursiveStructureQuery() [2/2]

RDKit::RecursiveStructureQuery::RecursiveStructureQuery	(	ROMol const *	query,
		unsigned int	serialNumber = `0`
	)

inline

initialize from an ROMol pointer

Notes

this takes over ownership of the pointer

Definition at line 754 of file QueryOps.h.

Member Function Documentation

◆ copy()

Queries::Query< int, Atom const *, true > * RDKit::RecursiveStructureQuery::copy ( ) const

inlineoverridevirtual

returns a copy of this query

Reimplemented from Queries::Query< int, Atom const *, needsConversion >.

Definition at line 777 of file QueryOps.h.

References Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::d_description, Queries::SetQuery< MatchFuncArgType, DataFuncArgType, needsConversion >::insert(), and Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setNegation().

◆ getAtIdx()

static int RDKit::RecursiveStructureQuery::getAtIdx ( Atom const * at )

inlinestatic

returns the index of an atom

Definition at line 762 of file QueryOps.h.

References RDKit::Atom::getIdx(), and PRECONDITION.

◆ getQueryMol()

ROMol const * RDKit::RecursiveStructureQuery::getQueryMol ( ) const

inline

returns a pointer to our query molecule

Definition at line 774 of file QueryOps.h.

◆ getSerialNumber()

unsigned int RDKit::RecursiveStructureQuery::getSerialNumber ( ) const

inline

Definition at line 790 of file QueryOps.h.

◆ setQueryMol()

void RDKit::RecursiveStructureQuery::setQueryMol ( ROMol const * query )

inline

sets the molecule we'll use recursively

Notes

this takes over ownership of the pointer

Definition at line 772 of file QueryOps.h.

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

QueryOps.h

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ RecursiveStructureQuery() [1/2]

◆ RecursiveStructureQuery() [2/2]

Member Function Documentation

◆ copy()

◆ getAtIdx()

◆ getQueryMol()

◆ getSerialNumber()

◆ setQueryMol()