#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::NumberOfRotatableSingleBonds:

Public Member Functions
Constructors and Destructors
	NumberOfRotatableSingleBonds ()
	NumberOfRotatableSingleBonds (const NumberOfRotatableSingleBonds &nrsb)
virtual	~NumberOfRotatableSingleBonds ()
Assignment
NumberOfRotatableSingleBonds &	operator= (const NumberOfRotatableSingleBonds &nrsb)
Public Member Functions inherited from BALL::SimpleBase
	SimpleBase ()
	SimpleBase (const SimpleBase &sb)
	SimpleBase (const String &name)
	SimpleBase (const String &name, const String &unit)
virtual	~SimpleBase ()
virtual SimpleBase &	operator= (const SimpleBase &sb)
void	computeAllDescriptors (AtomContainer &ac)
void	setDataFolder (const char *folder)
Public Member Functions inherited from BALL::Descriptor
	Descriptor ()
	Descriptor (const Descriptor &descriptor)
	Descriptor (const String &name)
	Descriptor (const String &name, const String &unit)
virtual	~Descriptor ()
Descriptor &	operator= (const Descriptor &descriptor)
Processor::Result	operator() (AtomContainer &ac)
const String &	getName () const
void	setName (const String &name)
void	setUnit (const String &name)
const String &	getUnit () const
virtual double	compute (AtomContainer &ac)
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual bool	start ()
virtual bool	finish ()

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer
bool	isValid_ (AtomContainer &ac)
void	calculate_ (AtomContainer &ac)

Detailed Description

This descriptor counts the number of single bonds which are rotatable. A single bond is rotatable if it is a heavy bond, not in a ring and bounds not a lone atom like halogens.

Definition at line 784 of file simpleDescriptors.h.

Constructor & Destructor Documentation

◆ NumberOfRotatableSingleBonds() [1/2]

BALL::NumberOfRotatableSingleBonds::NumberOfRotatableSingleBonds ( )

Default constructor

◆ NumberOfRotatableSingleBonds() [2/2]

BALL::NumberOfRotatableSingleBonds::NumberOfRotatableSingleBonds ( const NumberOfRotatableSingleBonds & nrsb )

Copy constructor

◆ ~NumberOfRotatableSingleBonds()

virtual BALL::NumberOfRotatableSingleBonds::~NumberOfRotatableSingleBonds ( )

virtual

Destructor

Member Function Documentation

◆ operator=()

NumberOfRotatableSingleBonds & BALL::NumberOfRotatableSingleBonds::operator= ( const NumberOfRotatableSingleBonds & nrsb )

Assignment operator

Public Member Functions