Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


Walk and path counts

Molecular descriptors obtained from the molecular graph, counting paths, walks and self-returning walks of different lengths.


RelNo

Symbol

Name

References

1MWC01molecular walk count of order 01 (number of non-H bonds, nBO)

Rucker, G. & Rucker, C.
J. Chem. Inf. Comp. Sci., (1993), 33, 683-695.

Rucker, G. & Rucker, C.
J. Chem. Inf. Comp. Sci., (1994), 34, 534-538.

Diudea, M.V., Topan, M. & Graovac, A.
J. Chem. Inf. Comput. Sci., (1994), 34,1072-1073.

Randic,M.  
J. Comput. Chem., (1980), 1, 3S6-399.

Razinger,M.
Theor. Chim. Acta, (1986), 70, 365-378.

Rucker, G. & Rucker, C.
J.Chem. Inf. Comput. Sci., (2000), 40, 99-106.

Gordon, M. & Scantlebury, G.R.
Trans. Faraday Soc., (1964), 60, 604-621.

Randic, M. & Jurs, P.C.
Quant. Struct.-Act. Relat., (1989), 6, 39-46.

Randic,M.
J. Chem. Inf. Comput. Sci., (1984), 24,164-175.

Balaban, A.T.  
Graph Theory and Topology in Chemistry
(King, R.B. and Rouvray, D.H., eds.),
Elsevier, Amsterdam (The Netherlands),
(1987), pp. 159-176.

2MWC02molecular walk count of order 02
3MWC03molecular walk count of order 03
4MWC04molecular walk count of order 04
5MWC05molecular walk count of order 05
6MWC06molecular walk count of order 06
7MWC07molecular walk count of order 07
8MWC08molecular walk count of order 08
9MWC09molecular walk count of order 09
10MWC10molecular walk count of order 10
11TWCtotal walk count
12SRW01self-returning walk count of order 01 (number of non-H atoms, nSK)
13SRW02self-returning walk count of order 02 (twice the number of non-H bonds)
14SRW03self-returning walk count of order 03
15SRW04self-returning walk count of order 04
16SRW05self-returning walk count of order 05
17SRW06self-returning walk count of order 06
18SRW07self-returning walk count of order 07
19SRW08self-returning walk count of order 08
20SRW09self-returning walk count of order 09
21SRW10self-returning walk count of order 10
22MPC01molecular path count of order 01 (number of non-H bonds, nBO)
23MPC02molecular path count of order 02 (Gordon-Scantlebury index)
24MPC03molecular path count of order 03
25MPC04molecular path count of order 04
26MPC05molecular path count of order 05
27MPC06molecular path count of order 06
28MPC07molecular path count of order 07
29MPC08molecular path count of order 08
30MPC09molecular path count of order 09
31MPC10molecular path count of order 10
32piPC01molecular multiple path count of order 01 (sum of conventional bond orders, SCBO)
33piPC02molecular multiple path count of order 02
34piPC03molecular multiple path count of order 03
35piPC04molecular multiple path count of order 04
36piPC05molecular multiple path count of order 05
37piPC06molecular multiple path count of order 06
38piPC07molecular multiple path count of order 07
39piPC08molecular multiple path count of order 08
40piPC09molecular multiple path count of order 09
41piPC10molecular multiple path count of order 10
42TPCtotal path count
43piIDconventional bond-order ID number
44PCRratio of multiple path count over path count
45PCDdifference between multiple path count and path count
46CIDRandic ID number
47BIDBalaban ID number
See FAQ if you have questions. How to cite this applet? Are you looking for a new job in chemoinformatics?

Copyright 2001 -- 2016 http://www.vcclab.org. All rights reserved.