BALL 1.5.0
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BALL::SmartsParser::SPBond Class Reference

Bond representation of the smarts parser. More...

#include <BALL/STRUCTURE/smartsParser.h>

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 More...
 

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 ze_type_
 Z/E isomer type.
 
SPBondOrder bond_order_
 the bond order
 
bool not_
 general negation flag
 
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
 

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

Definition at line 105 of file smartsParser.h.

Member Enumeration Documentation

◆ SPBondOrder

the bond orders supported by SMARTS-patterns

Enumerator
SINGLE 
SINGLE_UP 
SINGLE_UP_OR_ANY 
SINGLE_DOWN 
SINGLE_DOWN_OR_ANY 
SINGLE_OR_AROMATIC 
AROMATIC 
DOUBLE 
TRIPLE 
NOT_NECESSARILY_CONNECTED 
IN_RING 
ANY 

Definition at line 110 of file smartsParser.h.

Constructor & Destructor Documentation

◆ SPBond() [1/3]

BALL::SmartsParser::SPBond::SPBond ( )

Default constructor.

◆ SPBond() [2/3]

BALL::SmartsParser::SPBond::SPBond ( SPBondOrder bond_order)

Detailed constructor with bond order.

◆ SPBond() [3/3]

BALL::SmartsParser::SPBond::SPBond ( SPAtom * first,
SPAtom * second,
SPBondOrder bond_order )

Detailed constructor with.

◆ ~SPBond()

virtual BALL::SmartsParser::SPBond::~SPBond ( )
virtual

Destructor.

Member Function Documentation

◆ equals()

bool BALL::SmartsParser::SPBond::equals ( const Bond * bond) const

◆ getBondOrder()

SPBondOrder BALL::SmartsParser::SPBond::getBondOrder ( ) const
inline

returns the bond order

Definition at line 155 of file smartsParser.h.

◆ getZEType()

ZEIsomerType BALL::SmartsParser::SPBond::getZEType ( ) const
inline

returns the Z/E isomer type

Definition at line 146 of file smartsParser.h.

◆ isNot()

bool BALL::SmartsParser::SPBond::isNot ( ) const
inline

return true if a general negation is set

Definition at line 158 of file smartsParser.h.

◆ setBondOrder()

void BALL::SmartsParser::SPBond::setBondOrder ( SPBondOrder bond_order)

sets the bond order

◆ setNot()

void BALL::SmartsParser::SPBond::setNot ( bool is_not)
inline

set the general negation to the bool given

Definition at line 161 of file smartsParser.h.

◆ setZEType()

void BALL::SmartsParser::SPBond::setZEType ( ZEIsomerType type)
inline

sets the Z/E isomer type

Definition at line 149 of file smartsParser.h.

Member Data Documentation

◆ bond_order_

SPBondOrder BALL::SmartsParser::SPBond::bond_order_
protected

the bond order

Definition at line 173 of file smartsParser.h.

◆ not_

bool BALL::SmartsParser::SPBond::not_
protected

general negation flag

Definition at line 176 of file smartsParser.h.

◆ ze_type_

ZEIsomerType BALL::SmartsParser::SPBond::ze_type_
protected

Z/E isomer type.

Definition at line 170 of file smartsParser.h.