Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


Information indices

Molecular descriptors calculated as information content of molecules, based on the calculation of equivalence classes from the molecular graph. Among them, the indices of neighborhood symmetry take into account also neighbor degree and edge multiplicity.


RelNo

Symbol

Name

References

1ISIZinformation index on molecular size

Bonchev, D.  
Information Theoretic Indices for
Characterization of Chemical Structures.
RSP-Wiley, Chichetser (UK), (1983).

2IACtotal information index of atomic composition
3AACmean information index on atomic composition
4IDEmean information content on the distance equality
5IDMmean information content on the distance magnitude
6IDDEmean information content on the distance degree equality
7IDDMmean information content on the distance degree magnitude
8IDETtotal information content on the distance equality
9IDMTtotal information content on the distance magnitude
10IVDEmean information content on the vertex degree equality
11IVDMmean information content on the vertex degree magnitude
12HVcpxgraph vertex complexity index

Raychaudhury, C., Ray, S.K., Ghosh, J.J.,
Roy, A.B. & Basak, S.C.
J. Comput. Chem., (1984), 5, 531-588.

13HDcpxgraph distance complexity index (log)
14UindexBalaban U index

Balaban, A.T. & Balaban, T.-S.  
J. Math. Chem., (1991), 8, 383-397.

15VindexBalaban V index
16XindexBalaban X index
17YindexBalaban Y index
18IC0information content index (neighborhood symmetry of 0-order)

Magnuson, V.R., Harriss, D.K. & Basah, S.C.
Studies in Physical and Theoretical
Chemistry CKinq, R.B., ed.), Elsevier,
Amsterdam (The Netherlands'),  
(1983),   pp. 178-191.

19TIC0total information content index (neighborhood symmetry of 0-order)
20SIC0structural information content (neighborhood symmetry of 0-order)
21CIC0complementary information content (neighborhood symmetry of 0-order)
22BIC0bond information content (neighborhood symmetry of 0-order)
23IC1information content index (neighborhood symmetry of 1-order)
24TIC1total information content index (neighborhood symmetry of 1-order)
25SIC1structural information content (neighborhood symmetry of 1-order)
26CIC1complementary information content (neighborhood symmetry of 1-order)
27BIC1bond information content (neighborhood symmetry of 1-order)
28IC2information content index (neighborhood symmetry of 2-order)
29TIC2total information content index (neighborhood symmetry of 2-order)
30SIC2structural information content (neighborhood symmetry of 2-order)
31CIC2complementary information content (neighborhood symmetry of 2-order)
32BIC2bond information content (neighborhood symmetry of 2-order)
33IC3information content index (neighborhood symmetry of 3-order)
34TIC3total information content index (neighborhood symmetry of 3-order)
35SIC3structural information content (neighborhood symmetry of 3-order)
36CIC3complementary information content (neighborhood symmetry of 3-order)
37BIC3bond information content (neighborhood symmetry of 3-order)
38IC4information content index (neighborhood symmetry of 4-order)
39TIC4total information content index (neighborhood symmetry of 4-order)
40SIC4structural information content (neighborhood symmetry of 4-order)
41CIC4complementary information content (neighborhood symmetry of 4-order)
42BIC4bond information content (neighborhood symmetry of 4-order)
43IC5information content index (neighborhood symmetry of 5-order)
44TIC5total information content index (neighborhood symmetry of 5-order)
45SIC5structural information content (neighborhood symmetry of 5-order)
46CIC5complementary information content (neighborhood symmetry of 5-order)
47BIC5bond information content (neighborhood symmetry of 5-order)
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