Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


2D autocorrelations

Molecular descriptors calculated from molecular graph by summing the products of atom weights of the terminal atoms of all the paths of the considered path length (the lag).

2D autocorrelations by Moreau-Broto (ATS), Moran (MATS) and Geary (GATS) algorithms are calculated from lag 1 to lag 8 for 4 different weighting schemes.


RelNo

Symbol

Name

References

1ATS1mBroto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic masses

Moreau, G. & Broto, P.
Nouv.J.Chim,  (1980b), 4, 359-360.

Moreau, G. & Broto, P.,
Nouv.J.Chim, (1980), 4, 757-764.

Broto, P., Moreau, G. & Vandicke, C.,
 Eur.J.Med.Chem, (1984), 19, 66-70.

Broto, P., Moreau, G. & Vandicke, C.,
Eur.J.Med.Chem, (1984), 19, 71-76.

Broto, P., Moreau, G. & Vandicke, C.,
Eur.J.Med.Chem, (1984), 19, 79-84.

Broto, P.; Devillers, J.
In: Practical applications of quantitative
structure-activity relationships (QSAR)
in environmental chemistry and toxicology;
Karcher, W.; Devillers, J. Eds.,
Kluwer Academic ublishers, Dordrecht,
1990; pp 105-127.

2ATS2mBroto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic masses
3ATS3mBroto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic masses
4ATS4mBroto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic masses
5ATS5mBroto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic masses
6ATS6mBroto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic masses
7ATS7mBroto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic masses
8ATS8mBroto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic masses
9ATS1vBroto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic van der Waals volumes
10ATS2vBroto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic van der Waals volumes
11ATS3vBroto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic van der Waals volumes
12ATS4vBroto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic van der Waals volumes
13ATS5vBroto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic van der Waals volumes
14ATS6vBroto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic van der Waals volumes
15ATS7vBroto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic van der Waals volumes
16ATS8vBroto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic van der Waals volumes
17ATS1eBroto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic Sanderson electronegativities
18ATS2eBroto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic Sanderson electronegativities
19ATS3eBroto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic Sanderson electronegativities
20ATS4eBroto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic Sanderson electronegativities
21ATS5eBroto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic Sanderson electronegativities
22ATS6eBroto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic Sanderson electronegativities
23ATS7eBroto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities
24ATS8eBroto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic Sanderson electronegativities
25ATS1pBroto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities
26ATS2pBroto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic polarizabilities
27ATS3pBroto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic polarizabilities
28ATS4pBroto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic polarizabilities
29ATS5pBroto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities
30ATS6pBroto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic polarizabilities
31ATS7pBroto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic polarizabilities
32ATS8pBroto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities
33MATS1mMoran autocorrelation - lag 1 / weighted by atomic masses

Moran, P.A.P. , Biometrika,
(1950), 37,17-23.

34MATS2mMoran autocorrelation - lag 2 / weighted by atomic masses
35MATS3mMoran autocorrelation - lag 3 / weighted by atomic masses
36MATS4mMoran autocorrelation - lag 4 / weighted by atomic masses
37MATS5mMoran autocorrelation - lag 5 / weighted by atomic masses
38MATS6mMoran autocorrelation - lag 6 / weighted by atomic masses
39MATS7mMoran autocorrelation - lag 7 / weighted by atomic masses
40MATS8mMoran autocorrelation - lag 8 / weighted by atomic masses
41MATS1vMoran autocorrelation - lag 1 / weighted by atomic van der Waals volumes
42MATS2vMoran autocorrelation - lag 2 / weighted by atomic van der Waals volumes
43MATS3vMoran autocorrelation - lag 3 / weighted by atomic van der Waals volumes
44MATS4vMoran autocorrelation - lag 4 / weighted by atomic van der Waals volumes
45MATS5vMoran autocorrelation - lag 5 / weighted by atomic van der Waals volumes
46MATS6vMoran autocorrelation - lag 6 / weighted by atomic van der Waals volumes
47MATS7vMoran autocorrelation - lag 7 / weighted by atomic van der Waals volumes
48MATS8vMoran autocorrelation - lag 8 / weighted by atomic van der Waals volumes
49MATS1eMoran autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
50MATS2eMoran autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
51MATS3eMoran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
52MATS4eMoran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
53MATS5eMoran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
54MATS6eMoran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
55MATS7eMoran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
56MATS8eMoran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
57MATS1pMoran autocorrelation - lag 1 / weighted by atomic polarizabilities
58MATS2pMoran autocorrelation - lag 2 / weighted by atomic polarizabilities
59MATS3pMoran autocorrelation - lag 3 / weighted by atomic polarizabilities
60MATS4pMoran autocorrelation - lag 4 / weighted by atomic polarizabilities
61MATS5pMoran autocorrelation - lag 5 / weighted by atomic polarizabilities
62MATS6pMoran autocorrelation - lag 6 / weighted by atomic polarizabilities
63MATS7pMoran autocorrelation - lag 7 / weighted by atomic polarizabilities
64MATS8pMoran autocorrelation - lag 8 / weighted by atomic polarizabilities
65GATS1mGeary autocorrelation - lag 1 / weighted by atomic masses

Geary, R.C. ,lncorp.Statist.,
(1954), 5,115-145.

66GATS2mGeary autocorrelation - lag 2 / weighted by atomic masses
67GATS3mGeary autocorrelation - lag 3 / weighted by atomic masses
68GATS4mGeary autocorrelation - lag 4 / weighted by atomic masses
69GATS5mGeary autocorrelation - lag 5 / weighted by atomic masses
70GATS6mGeary autocorrelation - lag 6 / weighted by atomic masses
71GATS7mGeary autocorrelation - lag 7 / weighted by atomic masses
72GATS8mGeary autocorrelation - lag 8 / weighted by atomic masses
73GATS1vGeary autocorrelation - lag 1 / weighted by atomic van der Waals volumes
74GATS2vGeary autocorrelation - lag 2 / weighted by atomic van der Waals volumes
75GATS3vGeary autocorrelation - lag 3 / weighted by atomic van der Waals volumes
76GATS4vGeary autocorrelation - lag 4 / weighted by atomic van der Waals volumes
77GATS5vGeary autocorrelation - lag 5 / weighted by atomic van der Waals volumes
78GATS6vGeary autocorrelation - lag 6 / weighted by atomic van der Waals volumes
79GATS7vGeary autocorrelation - lag 7 / weighted by atomic van der Waals volumes
80GATS8vGeary autocorrelation - lag 8 / weighted by atomic van der Waals volumes
81GATS1eGeary autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
82GATS2eGeary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
83GATS3eGeary autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
84GATS4eGeary autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
85GATS5eGeary autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
86GATS6eGeary autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
87GATS7eGeary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
88GATS8eGeary autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
89GATS1pGeary autocorrelation - lag 1 / weighted by atomic polarizabilities
90GATS2pGeary autocorrelation - lag 2 / weighted by atomic polarizabilities
91GATS3pGeary autocorrelation - lag 3 / weighted by atomic polarizabilities
92GATS4pGeary autocorrelation - lag 4 / weighted by atomic polarizabilities
93GATS5pGeary autocorrelation - lag 5 / weighted by atomic polarizabilities
94GATS6pGeary autocorrelation - lag 6 / weighted by atomic polarizabilities
95GATS7pGeary autocorrelation - lag 7 / weighted by atomic polarizabilities
96GATS8pGeary autocorrelation - lag 8 / weighted by atomic polarizabilities
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