Walk and path counts

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
1	MWC01	molecular 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.
2	MWC02	molecular walk count of order 02
3	MWC03	molecular walk count of order 03
4	MWC04	molecular walk count of order 04
5	MWC05	molecular walk count of order 05
6	MWC06	molecular walk count of order 06
7	MWC07	molecular walk count of order 07
8	MWC08	molecular walk count of order 08
9	MWC09	molecular walk count of order 09
10	MWC10	molecular walk count of order 10
11	TWC	total walk count
12	SRW01	self-returning walk count of order 01 (number of non-H atoms, nSK)
13	SRW02	self-returning walk count of order 02 (twice the number of non-H bonds)
14	SRW03	self-returning walk count of order 03
15	SRW04	self-returning walk count of order 04
16	SRW05	self-returning walk count of order 05
17	SRW06	self-returning walk count of order 06
18	SRW07	self-returning walk count of order 07
19	SRW08	self-returning walk count of order 08
20	SRW09	self-returning walk count of order 09
21	SRW10	self-returning walk count of order 10
22	MPC01	molecular path count of order 01 (number of non-H bonds, nBO)
23	MPC02	molecular path count of order 02 (Gordon-Scantlebury index)
24	MPC03	molecular path count of order 03
25	MPC04	molecular path count of order 04
26	MPC05	molecular path count of order 05
27	MPC06	molecular path count of order 06
28	MPC07	molecular path count of order 07
29	MPC08	molecular path count of order 08
30	MPC09	molecular path count of order 09
31	MPC10	molecular path count of order 10
32	piPC01	molecular multiple path count of order 01 (sum of conventional bond orders, SCBO)
33	piPC02	molecular multiple path count of order 02
34	piPC03	molecular multiple path count of order 03
35	piPC04	molecular multiple path count of order 04
36	piPC05	molecular multiple path count of order 05
37	piPC06	molecular multiple path count of order 06
38	piPC07	molecular multiple path count of order 07
39	piPC08	molecular multiple path count of order 08
40	piPC09	molecular multiple path count of order 09
41	piPC10	molecular multiple path count of order 10
42	TPC	total path count
43	piID	conventional bond-order ID number
44	PCR	ratio of multiple path count over path count
45	PCD	difference between multiple path count and path count
46	CID	Randic ID number
47	BID	Balaban ID number

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Software Groups of Indices Contributor