Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


Topological descriptors

Molecular descriptors obtained from molecular graph (usually H-depleted), i.e. 2D-descriptors conformationally independent.


RelNo

Symbol

Name

References

1ZM1first Zagreb index M1

Gutman, I., Ruscic, B.,
Trinajstic, N. SWilcox Jr, C.F.
J. Chem. Phys.,
(1975), 62, 3399-3405.

2ZM1Vfirst Zagreb index by valence vertex degrees
3ZM2second Zagreb index M2
4ZM2Vsecond Zagreb index by valence vertex degrees
5QindexQuadratic index

Balaban, A.T.
Theor. Chim. Acta,
(1979), 53, 355-375.

6SNarNarumi simple topological index (log)

Narumi, H.
MATCH (Comm. Math. Comp. Chem.),
(1987), 22,195-207.

7HNarNarumi harmonic topological index
8GNarNarumi geometric topological index
9XtTotal structure connectivity index

Needham, D.E.Wei, I.C. & Seybold, P.O.
J. Am. Chem. Soc.,
(1988), 110, 4186-4194.

10DzPogliani index

Pogliani, L. J. Phys. Chem.,
(1996), 100, 18065-18077.

11Ramramification index

Araujo, O. & De La Pena, J.A.
J. Chem. Inf. Comput. Sci.,
(1993), 33, 327-331.

12Polpolarity number

Platt.J.R. J. Chem. Phys.,
(1947), 15, 419-420.

13LPRSlog of product of row sums (PRS)

Schultz, H.P, Schultz, E.B. & Schuttz, T.P.
J. Chem. Inf. Comput. Sci.,
(1992), 32, 39-72.

14VDAaverage vertex distance degree

E.V.Kostantinova, J. Chem. Inf. Comp. Sci.,
(1997), 38, 54-57.
Skorobogatov, V.A. and Dobrynin, A.A.
MATCH (Comm. Math. Comp. Chem.),
(1988), 23,105-151.

15MSDmean square distance index (Balaban)

Balaban,A.T. Pure & Appl. Chem.,
(1983), 55,199-203.

16SMTISchultz Molecular Topological Index (MTI)

Schuttz,H.P. J. Chem. Inf. Comput. Sci.,
(1989), 29, 227-223.

17SMTIVSchultz MTI by valence vertex degrees
18GMTIGutman Molecular Topological Index

Gutman,I. J. Chem. Inf. Comput. Sci.,
(1994), 34, 1037-1039.

19GMTIVGutman MTI by valence vertex degrees
20XuXu index

Ren, B. J.Chem. Inf. Comput. Sci.,
(1999), 39,139-143.

21SPIsuperpendentic index

Gupta, S., Singh. M. & Madan, A.K.
J. Chem. Inf. Comput. Sci.,
(1999), 39, 272-277.

22WWiener W index

Wiener, H. J. Am. Chem. Soc.,
(1947), 69, 17-20.

23WAmean Wiener index
24HarHarary H index

Ivanciuc, O., Balaban, T.-S.
& Balaban, A.T. J. Math. Chem,
(1993), 12, 309-318.

25Har2square reciprocal distance sum index
26QWquasi-Wiener index (Kirchhoff number)

Mohar, B., Babic, D.& Trinajstic, N.
J. Chem. Inf. Comput. Sci.,
(1993), 33, 153-154.

27TI1first Mohar index TI1

Mohar, B. MATH/CHEM/COMP 1988
(Graovac, A, ed.), Elsevier,
Amsterdam (The Netherlands)

28TI2second Mohar index TI2
29STNspanning tree number (log)
30HyDphyper-distance-path index

Diudea, M.V. J. Chem. Inf. Comput. Sci.,
(1996), 36, 535-540.

31RHyDpreciprocal hyper-distance-path index

Diudea, M.V. J. Chem. Inf. Comput. Sci.,
(1997), 37, 292-299.

32wdetour index

Amic, D. & Trinajstic, N.  
Croat. Chem. Acta, (1995), 68, 53-62.

33wwhyper-detour index

Diudea, M.V. J. Chem. Inf. Comput. Sci.,
(1996), 36, 535-540.

34Rwwreciprocal hyper-detour index

Diudea, M.V. J. Chem. Inf. Comput. Sci.,
(1997), 37, 292-299.

35D/Ddistance/detour index

Randic, M. J. Chem. Inf. Comput. Sci.,
(1997), 37, 1063-1071.

36Wapall-path Wiener index

Lukovits, I. J. Chem. Inf. Comput. Sci.,
(1998), 38, 125-129.

37WhetZWiener-type index from Z weighted distance matrix (Barysz matrix)

Barysz, M., Jashari, G., Lall, R.S.,
Srivastava, A.K. & Trinajstic, N.
Chemical Applications of Topology
and Graph Theory (King, R.B., ed.),
Elsevier, Amsterdam (The Netherlands),
(1983), pp. 222-230.

38WhetmWiener-type index from mass weighted distance matrix
39WhetvWiener-type index from van der Waals weighted distance matrix
40WheteWiener-type index from electronegativity weighted distance matrix
41WhetpWiener-type index from polarizability weighted distance matrix
42JBalaban distance connectivity index

Balaban A.T. Chem. Phys. Lett.,
(1982), 89, 399-404.

43JhetZBalaban-type index from Z weighted distance matrix (Barysz matrix)
44JhetmBalaban-type index from mass weighted distance matrix
45JhetvBalaban-type index from van der Waals weighted distance matrix
46JheteBalaban-type index from electronegativity weighted distance matrix
47JhetpBalaban-type index from polarizability weighted distance matrix
48MAXDNmaximal electrotopological negative variation

Gramatica, P., Corradi, M., Consonni, V.
Chemosphere, (2000), 41,783-777.

49MAXDPmaximal electrotopological positive variation
50DELSmolecular electrotopological variation
51TIEE-state topological parameter

Voelkel, A. Computers Chem., (1994), 18, 1-4.

52S0KKier symmetry index

Kier, L.B. Quant. Struct. -Act. Relat.,
(1987), 6, 8-12.

53S1K1-path Kier alpha-modified shape index

Kier, L.B. Quant. Struct. -Act. Relat.,
(1985), 4, 109-116.

54S2K2-path Kier alpha-modified shape index
55S3K3-path Kier alpha-modified shape index
56PHIKier flexibility index

Kier, L.B. Quant. Struct. -Act. Relat.,
(1989), 8, 221-224.

57BLIKier benzene-likeliness index

Kier, L.B . & Hall, L.H.
Molecular Connectivity in Structure-Activity
Analysis. RSP-Wlley, Chichester (UK), (1986).

58PW2path/walk 2 - Randic shape index

Randic,M. J. Chem. Inf. Comput. Sci.,
(2001), 41, 607-613.

 

59PW3path/walk 3 - Randic shape index
60PW4path/walk 4 - Randic shape index
61PW5path/walk 5 - Randic shape index
62PJI22D Petitjean shape index

Petitjean, M. J. Chem. Inf. Comput. Sci.,
(1992), 32, 331-337.

63CSIeccentric connectivity index

Sharma, V., Goswami, R. & Madan, A.K.
J. Chem. Inf. Comput. Sci.,
(1997), 37,273-282.

64ECCeccentricity

E.V.Kostantinova, J. Chem. Inf. Comp. Sci.,
(1997), 38, 54-57.

Skorobogatov, V.A. and Dobrynin, A.A.
MATCH (Comm. Math. Comp. Chem.),
(1988), 23,105-151.

65AECCaverage eccentricity
66DECCeccentric
67MDDDmean distance degree deviation
68UNIPunipolarity
69CENTcentralization
70VARvariation

Entiger, R.C., Jackson, D.E. and Snyder, D.A.
Czech. Math. J., (1978), 26, 283-296.

71BACBalaban centric index

Balaban, A.T. Theor. Chim. Acta,
(1979), 53, 355-375.

72LopLopping centric index
73ICRradial centric information index

Bonchev, D. & Rouvray, D.H. Eds.
Chemical Graph Theory. Gordon & Breach,
New York (NY), (1991).

Trinajstic,N., Chemical Graph Theory.
CRC Press, Boca Raton (FL), (1992).

Devillers, J. & Balaban, A.T. Eds.
Topological Indices and Related Descriptors in
QSAR and Drug Design. Gordon&Breach,
Amsterdam (The Netherlands), (2000).

74D/Dr03distance/detour ring index of order 3
75D/Dr04distance/detour ring index of order 4
76D/Dr05distance/detour ring index of order 5
77D/Dr06distance/detour ring index of order 6
78D/Dr07distance/detour ring index of order 7
79D/Dr08distance/detour ring index of order 8
80D/Dr09distance/detour ring index of order 9
81D/Dr10distance/detour ring index of order 10
82D/Dr11distance/detour ring index of order 11
83D/Dr12distance/detour ring index of order 12
84T(N..N)sum of topological distances between N..N
85T(N..O)sum of topological distances between N..O
86T(N..S)sum of topological distances between N..S
87T(N..P)sum of topological distances between N..P
88T(N..F)sum of topological distances between N..F
89T(N..Cl)sum of topological distances between N..Cl
90T(N..Br)sum of topological distances between N..Br
91T(N..I)sum of topological distances between N..I
92T(O..O)sum of topological distances between O..O
93T(O..S)sum of topological distances between O..S
94T(O..P)sum of topological distances between O..P
95T(O..F)sum of topological distances between O..F
96T(O..Cl)sum of topological distances between O..Cl
97T(O..Br)sum of topological distances between O..Br
98T(O..I)sum of topological distances between O..I
99T(S..S)sum of topological distances between S..S
100T(S..P)sum of topological distances between S..P
101T(S..F)sum of topological distances between S..F
102T(S..Cl)sum of topological distances between S..Cl
103T(S..Br)sum of topological distances between S..Br
104T(S..I)sum of topological distances between S..I
105T(P..P)sum of topological distances between P..P
106T(P..F)sum of topological distances between P..F
107T(P..Cl)sum of topological distances between P..Cl
108T(P..Br)sum of topological distances between P..Br
109T(P..I)sum of topological distances between P..I
110T(F..F)sum of topological distances between F..F
111T(F..Cl)sum of topological distances between F..Cl
112T(F..Br)sum of topological distances between F..Br
113T(F..I)sum of topological distances between F..I
114T(Cl..Cl)sum of topological distances between Cl..Cl
115T(Cl..Br)sum of topological distances between Cl..Br
116T(Cl..I)sum of topological distances between Cl..I
117T(Br..Br)sum of topological distances between Br..Br
118T(Br..I)sum of topological distances between Br..I
119T(I..I)sum of topological distances between I..I
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