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

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

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

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

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`

void	clear ()
	clears our `set`

bool	Match (const Atom const *what) const override

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

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

	SetQuery ()

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

void	clear ()
	clears our `set`

bool	Match (const Atom const *what) const override

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

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

Public Member Functions inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
	Query ()

virtual	~Query ()

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

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

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

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.

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

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

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.

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

void	setMatchFunc (bool(*what)(MatchFuncArgType))
	sets our match function

void	setDataFunc (MatchFuncArgType(*what)(DataFuncArgType))
	sets our data function

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

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

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

virtual bool	Match (const DataFuncArgType arg) const
	returns whether or not we match the argument

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

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

typedef std::set< int >	CONTAINER_TYPE

Public Types inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
using	CHILD_TYPE

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 = MatchFuncArgType

using	DATA_FUNC_ARG_TYPE = DataFuncArgType

Public Attributes inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
bool(*)(MatchFuncArgType)	getMatchFunc () const
	returns our match function:

MatchFuncArgType(*)(DataFuncArgType)	getDataFunc () const
	returns our data function:

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

MatchFuncArgType	TypeConvert (DataFuncArgType what, Int2Type< true >) const

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

CONTAINER_TYPE	d_set

Protected Attributes inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
MatchFuncArgType	d_val = 0

MatchFuncArgType	d_tol = 0

std::string	d_description = ""

std::string	d_queryType = ""

CHILD_VECT	d_children

bool	df_negate {false}

bool(*	d_matchFunc )(MatchFuncArgType)

union {

MatchFuncArgType(* d_dataFunc )(DataFuncArgType)

MatchFuncArgType(* d_dataFuncSameType )(MatchFuncArgType)

};

Detailed Description

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

Definition at line 750 of file QueryOps.h.

Constructor & Destructor Documentation

◆ RecursiveStructureQuery() [1/2]

RDKit::RecursiveStructureQuery::RecursiveStructureQuery ( )

inline

Definition at line 753 of file QueryOps.h.

References getAtIdx(), Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDataFunc(), Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDescription(), and Queries::SetQuery< int, Atom const *, true >::SetQuery().

Referenced by copy().

◆ 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 762 of file QueryOps.h.

References getAtIdx(), Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDataFunc(), Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDescription(), Queries::SetQuery< int, Atom const *, true >::SetQuery(), and setQueryMol().

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< MatchFuncArgType, DataFuncArgType, needsConversion >.

Definition at line 785 of file QueryOps.h.

References Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::d_description, Queries::SetQuery< int, Atom const *, true >::d_set, Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::getNegation(), Queries::SetQuery< MatchFuncArgType, DataFuncArgType, needsConversion >::insert(), RecursiveStructureQuery(), 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 770 of file QueryOps.h.

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

Referenced by RecursiveStructureQuery(), and RecursiveStructureQuery().

◆ getQueryMol()

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

inline

returns a pointer to our query molecule

Definition at line 782 of file QueryOps.h.

◆ getSerialNumber()

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

inline

Definition at line 798 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 780 of file QueryOps.h.

Referenced by RecursiveStructureQuery().

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()