BALL
1.5.0
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#include <BALL/QSAR/connectivityDescriptors.h>
Additional Inherited Members | |
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typedef Processor::Result | result_type |
typedef AtomContainer | argument_type |
typedef AtomContainer & | argument_reference |
typedef AtomContainer * | argument_pointer |
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const typedef AtomContainer & | const_argument_reference |
const typedef AtomContainer * | const_argument_pointer |
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bool | isValid_ (AtomContainer &ac) |
void | calculate_ (AtomContainer &ac) |
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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.
BALL::BalabanIndexJ::BalabanIndexJ | ( | ) |
Default constructor
BALL::BalabanIndexJ::BalabanIndexJ | ( | const BalabanIndexJ & | bij | ) |
Copy constructor
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virtual |
Destructor
BalabanIndexJ& BALL::BalabanIndexJ::operator= | ( | const BalabanIndexJ & | bij | ) |
Assignment Operator