OBQueryAtom Class Reference

#include <openbabel/query.h>

Inherited by OBAutomorphismQueryAtom.

Public Member Functions
	OBQueryAtom (int atomicNum=6, bool isInRing=false, bool isAromatic=false)
virtual	~OBQueryAtom ()
unsigned int	GetIndex () const
const std::vector< OBQueryBond * > &	GetBonds () const
const std::vector< OBQueryAtom * > &	GetNbrs () const
virtual bool	Matches (const OBAtom *atom) const

Protected Attributes
unsigned int	m_index
unsigned int	m_atomicNum
bool	m_isInRing
bool	m_isAromatic
std::vector< OBQueryBond * >	m_bonds
std::vector< OBQueryAtom * >	m_nbrs

Friends
class	OBQuery
class	OBQueryBond

Detailed Description

Atom in an OBQuery.

The OBQueryAtom class defines an interface for query atoms. The class provides some general methods and properties to access the topology information. The Matches method can be reimplemented in subclasses to get custom matching behavior.

The default Matches implementation only checks the atomic number.

See Substructure Search for more information.

See also

OBQuery OBQueryBond OBIsomorphismMapper

Since

version 2.3

Constructor & Destructor Documentation

OBQueryAtom()

OBQueryAtom ( int  atomicNum = 6, bool  isInRing = false, bool  isAromatic = false  )

inline

Constructor.

Parameters

atomicNum	The atomic number for this query atom.
isInRing	Specify wether the query atom is in a ring. Default is false.
isAromatic	Specify wether the query atom is aromatic. Default is false.

~OBQueryAtom()

virtual ~OBQueryAtom ( )

inlinevirtual

Member Function Documentation

GetIndex()

unsigned int GetIndex ( ) const

inline

Get the index for this query atom. Atoms are indexed starting from 0. This method is used by OBIsomorphismMapper implementations.

GetBonds()

const std::vector<OBQueryBond*>& GetBonds ( ) const

inline

Get the query bonds for this atom. This method is used by OBIsomorphismMapper implementations.

Referenced by OBQuery::GetBond().

GetNbrs()

const std::vector<OBQueryAtom*>& GetNbrs ( ) const

inline

Get the neighbor query atoms. This method is used by OBIsomorphismMapper implementations.

Referenced by OBQuery::GetBond().

Matches()

virtual bool Matches ( const OBAtom *  atom ) const

inlinevirtual

This is the match method to verify if an OBQueryAtom and OBAtom class match. The default implementation only checks if the atomic numbers match. Reimplement this method in a subclass for more advances matching. This method is used by OBIsomorphismMapper implementations.

Parameters

atom	The OBAtom object to compare this OBQueryAtom with.

Friends And Related Function Documentation

OBQuery

friend class OBQuery

friend

OBQueryBond

friend class OBQueryBond

friend

Member Data Documentation

m_index

unsigned int m_index

protected

Referenced by OBQuery::AddAtom().

m_atomicNum

unsigned int m_atomicNum

protected

m_isInRing

bool m_isInRing

protected

m_isAromatic

bool m_isAromatic

protected

m_bonds

std::vector<OBQueryBond*> m_bonds

protected

m_nbrs

std::vector<OBQueryAtom*> m_nbrs

protected

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

• query.h