BALL::SmartsParser::SmartsParser::SPBond Class Reference

Bond representation of the smarts parser. More...

#include <smartsParser.h>

List of all members.

Public Types
enum	SPBondOrder { SINGLE = 1, SINGLE_UP, SINGLE_UP_OR_ANY, SINGLE_DOWN, SINGLE_DOWN_OR_ANY, SINGLE_OR_AROMATIC, AROMATIC, DOUBLE, TRIPLE, NOT_NECESSARILY_CONNECTED, IN_RING, ANY }
	the bond orders supported by SMARTS-patterns
Public Member Functions
Constructors and destructors
	SPBond ()
	Default constructor.
	SPBond (SPBondOrder bond_order)
	Detailed constructor with bond order.
	SPBond (SPAtom *first, SPAtom *second, SPBondOrder bond_order)
	Detailed constructor with.
virtual	~SPBond ()
	Destructor.
Accessors
ZEIsomerType	getZEType () const
	returns the Z/E isomer type
void	setZEType (ZEIsomerType type)
	sets the Z/E isomer type
void	setBondOrder (SPBondOrder bond_order)
	sets the bond order
SPBondOrder	getBondOrder () const
	returns the bond order
bool	isNot () const
	return true if a general negation is set
void	setNot (bool is_not)
	set the general negation to the bool given
bool	equals (const Bond *bond) const
Protected Attributes
ZEIsomerType	ze_type_
	Z/E isomer type.
SPBondOrder	bond_order_
	the bond order
bool	not_
	general negation flag

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Detailed Description

Bond representation of the smarts parser.

This class represents a bond of the smarts parser. The normal bond representation of BALL is not sufficient in this case, because many other properties are needed for the SMARTS-patterns. For example the "or any" orders