OBQuery Class Reference [Substructure Searching]

A substructure query. More...

#include <openbabel/query.h>

List of all members.

Public Member Functions
	~OBQuery ()
unsigned int	NumAtoms () const
unsigned int	NumBonds () const
const std::vector< OBQueryAtom * > &	GetAtoms () const
const std::vector< OBQueryBond * > &	GetBonds () const
OBQueryBond *	GetBond (OBQueryAtom *begin, OBQueryAtom *end) const
void	AddAtom (OBQueryAtom *atom)
void	AddBond (OBQueryBond *bond)
Protected Attributes
std::vector< OBQueryAtom * >	m_atoms
std::vector< OBQueryBond * >	m_bonds

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Detailed Description

A substructure query.

See Substructure Search for more information.

Since:

version 2.3

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Constructor & Destructor Documentation

~OBQuery

(

)

[inline]

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Member Function Documentation

unsigned int NumAtoms

(

)

const [inline]

Returns:

The number of atoms in the query.

unsigned int NumBonds

(

)

const [inline]

Returns:

The number of bonds in the query.

const std::vector<OBQueryAtom*>& GetAtoms

(

)

const [inline]

Returns:

std::vector with pointers to the query atoms.

Referenced by OpenBabel::CompileAutomorphismQuery(), and OpenBabel::CompileMoleculeQuery().

const std::vector<OBQueryBond*>& GetBonds

(

)

const [inline]

Returns:

std::vector with pointers to the query bonds.

OBQueryBond* GetBond	(	OBQueryAtom *	begin,
		OBQueryAtom *	end
	)		const [inline]

Returns:

The query bond between begin and end. If there is no bond between begin and end, this function returns 0.

void AddAtom

(

OBQueryAtom *

atom )

[inline]

Add a query atom to the query. This function steals the pointer.

Referenced by OpenBabel::CompileAutomorphismQuery(), and OpenBabel::CompileMoleculeQuery().

void AddBond

(

OBQueryBond *

bond )

[inline]

Add a query atom to the query. This function steals the pointer.

Referenced by OpenBabel::CompileAutomorphismQuery(), and OpenBabel::CompileMoleculeQuery().

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Member Data Documentation

std::vector<OBQueryAtom*> m_atoms [protected]

std::vector<OBQueryBond*> m_bonds [protected]

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

• query.h