#include <BALL/QSAR/connectivityDescriptors.h>

Inheritance diagram for BALL::BalabanIndexJ:

Public Member Functions
Constructors and Destructors
	BalabanIndexJ ()
	BalabanIndexJ (const BalabanIndexJ &bij)
virtual	~BalabanIndexJ ()
Assignment
BalabanIndexJ &	operator= (const BalabanIndexJ &bij)
Public Member Functions inherited from BALL::ConnectivityBase
	ConnectivityBase ()
	ConnectivityBase (const ConnectivityBase &cb)
	ConnectivityBase (const String &name)
	ConnectivityBase (const String &name, const String &unit)
virtual	~ConnectivityBase ()
virtual ConnectivityBase &	operator= (const ConnectivityBase &cb)
void	computeAllDescriptors (AtomContainer &ac)
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
Protected Member Functions inherited from BALL::ConnectivityBase
bool	isValid_ (AtomContainer &ac)
void	calculate_ (AtomContainer &ac)

Detailed Description

The Balaban index J is topological index. It is calculated using the distance matrix with weighted edges of the molecular graph: 1 for single bonds, $\frac{1}{2}$ for double bonds, $\frac{1}{3}$ for triple bonds and $\frac{2}{3}$ for aromatic bonds.
( J = \frac{q}{(q-n+2)} \cdot \sum_{\text{adjac.}i,j} (s_i,s_j)^{-\frac{1}{2}} ), $s_i$ and $s_j$ denotes the row sum of the distance matrix of atom $i$ and $j$.

Definition at line 65 of file connectivityDescriptors.h.

Constructor & Destructor Documentation

◆ BalabanIndexJ() [1/2]

BALL::BalabanIndexJ::BalabanIndexJ ( )

Default constructor

◆ BalabanIndexJ() [2/2]

BALL::BalabanIndexJ::BalabanIndexJ ( const BalabanIndexJ & bij )

Copy constructor

◆ ~BalabanIndexJ()

virtual BALL::BalabanIndexJ::~BalabanIndexJ ( )

virtual

Destructor

Member Function Documentation

◆ operator=()

BalabanIndexJ & BALL::BalabanIndexJ::operator= ( const BalabanIndexJ & bij )

Assignment Operator

Public Member Functions