RDKit: RDKit::RecursiveStructureQuery Class Reference

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

#include <QueryOps.h>

Inheritance diagram for RDKit::RecursiveStructureQuery:

List of all members.

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
	returns a copy of this query
unsigned int	getSerialNumber () const
Static Public Member Functions
static int	getAtIdx (Atom const *at)
	returns the index of an atom

Detailed Description

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

Definition at line 250 of file QueryOps.h.

Constructor & Destructor Documentation

RDKit::RecursiveStructureQuery::RecursiveStructureQuery ( ) [inline]

Definition at line 252 of file QueryOps.h.

References getAtIdx(), Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDataFunc(), and Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDescription().

Referenced by copy().

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 264 of file QueryOps.h.

References getAtIdx(), Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDataFunc(), Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDescription(), and setQueryMol().

Member Function Documentation

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

returns a copy of this query

Reimplemented from Queries::SetQuery< int, Atom const *, true >.

Definition at line 288 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().

static int RDKit::RecursiveStructureQuery::getAtIdx ( Atom const * at ) [inline, static]

returns the index of an atom

Definition at line 273 of file QueryOps.h.

References RDKit::Atom::getIdx().

Referenced by RecursiveStructureQuery().

ROMol const* RDKit::RecursiveStructureQuery::getQueryMol ( ) const [inline]

returns a pointer to our query molecule

Definition at line 284 of file QueryOps.h.

unsigned int RDKit::RecursiveStructureQuery::getSerialNumber ( ) const [inline]

Definition at line 302 of file QueryOps.h.

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 280 of file QueryOps.h.

Referenced by RecursiveStructureQuery().

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

QueryOps.h