OBQueryBond Class Reference

#include <openbabel/query.h>

Public Member Functions
	OBQueryBond (OBQueryAtom *begin, OBQueryAtom *end, int order=1, bool aromatic=false)
virtual	~OBQueryBond ()
unsigned int	GetIndex () const
OBQueryAtom *	GetBeginAtom () const
OBQueryAtom *	GetEndAtom () const
virtual bool	Matches (const OBBond *bond) const

Protected Attributes
unsigned int	m_index
OBQueryAtom *	m_begin
OBQueryAtom *	m_end
unsigned int	m_order
bool	m_aromatic

Friends
class	OBQuery

Detailed Description

Bond in an OBQuery.

The OBQueryBond class defines an interface for query bonds. 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 if the bonds are both aromatic, otherwise the bond orders are compared.

See Substructure Search for more information.

See also

OBQuery OBQueryAtom OBIsomorphismMapper

Since

version 2.3

Constructor & Destructor Documentation

OBQueryBond()

OBQueryBond ( OBQueryAtom *  begin, OBQueryAtom *  end, int  order = 1, bool  aromatic = false  )

inline

Constructor.

~OBQueryBond()

virtual ~OBQueryBond ( )

inlinevirtual

Member Function Documentation

GetIndex()

unsigned int GetIndex ( ) const

inline

Get the index for this query bonds. Query bonds are indexed starting from 0.

GetBeginAtom()

OBQueryAtom* GetBeginAtom ( ) const

inline

Get the begin atom.

GetEndAtom()

OBQueryAtom* GetEndAtom ( ) const

inline

Get the end atom.

Matches()

virtual bool Matches ( const OBBond *  bond ) const

inlinevirtual

This is the match method to verify if an OBQueryBond and OBBond class match. The default implementation checks if both bonds are aromatic and compares the bond orders otherwise. Reimplement this method in a subclass for more advances matching. This method is used by OBIsomorphismMapper implementations.

Parameters

bond	The OBBond object to compare this OBQueryBond with.

Friends And Related Function Documentation

OBQuery

friend class OBQuery

friend

Member Data Documentation

m_index

unsigned int m_index

protected

Referenced by OBQuery::AddBond().

m_begin

OBQueryAtom* m_begin

protected

m_end

OBQueryAtom * m_end

protected

m_order

unsigned int m_order

protected

m_aromatic

bool m_aromatic

protected

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

• query.h