BALL::BalabanIndexJ Class Reference

#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< AtomContainer, Processor::Result >
typedef Processor::Result	result_type
typedef AtomContainer	argument_type
typedef AtomContainer &	argument_reference
typedef const AtomContainer &	const_argument_reference
typedef AtomContainer *	argument_pointer
typedef const AtomContainer *	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, ${1}{2}$ for double bonds, ${1}{3}$ for triple bonds and ${2}{3}$ for aromatic bonds. ( J = {q}{(q-n+2)} {{adjac.}i,j} (s_i,s_j)^{-{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

BALL::BalabanIndexJ::BalabanIndexJ

(

)

Default constructor

BALL::BalabanIndexJ::BalabanIndexJ

(

const BalabanIndexJ &

bij

)

Copy constructor

virtual BALL::BalabanIndexJ::~BalabanIndexJ ( )

virtual

Destructor

Member Function Documentation

BalabanIndexJ& BALL::BalabanIndexJ::operator=

(

const BalabanIndexJ &

bij

)

Assignment Operator