Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


GETAWAY descriptors

Descriptors calculated from the leverage matrix obtained by the centered atomic coordinates (molecular influence matrix, MIM). The first four descriptors are calculated as information content and connectivity indices. HATS and H descriptors are 3D-autocorrelation descriptors obtained from MIM; R and R+ descriptors are analogously obtained from the leverage/geometry matrix.


RelNo

Symbol

Name

References

1ITHtotal information content on the leverage equality

Consonni, V. & Todeschini, R.
Rational Approaches to Drug Design
(Hottje, H.-D. & Sippl.W., eds.),
Prous Science, Barcelona (Spain),
(2001), pp. 235-240

Consonni, V.,Todeschini, R. & Pavan, M.
J. Chem. Inf. Comp. Sci.,
(2002), 42, 682-692.

Consonni, V.,Todeschini, R., Pavan, M.
& Gramatica, P. J. Chem. Inf. Comp. Sci.,
(2002), 42, 693-705.

 

2ISHstandardized information content on the leverage equality
3HICmean information content on the leverage magnitude
4HGMgeometric mean on the leverage magnitude
5H0uH autocorrelation of lag 0 / unweighted
6H1uH autocorrelation of lag 1 / unweighted
7H2uH autocorrelation of lag 2 / unweighted
8H3uH autocorrelation of lag 3 / unweighted
9H4uH autocorrelation of lag 4 / unweighted
10H5uH autocorrelation of lag 5 / unweighted
11H6uH autocorrelation of lag 6 / unweighted
12H7uH autocorrelation of lag 7 / unweighted
13H8uH autocorrelation of lag 8 / unweighted
14HTuH total index / unweighted
15HATS0uleverage-weighted autocorrelation of lag 0 / unweighted
16HATS1uleverage-weighted autocorrelation of lag 1 / unweighted
17HATS2uleverage-weighted autocorrelation of lag 2 / unweighted
18HATS3uleverage-weighted autocorrelation of lag 3 / unweighted
19HATS4uleverage-weighted autocorrelation of lag 4 / unweighted
20HATS5uleverage-weighted autocorrelation of lag 5 / unweighted
21HATS6uleverage-weighted autocorrelation of lag 6 / unweighted
22HATS7uleverage-weighted autocorrelation of lag 7 / unweighted
23HATS8uleverage-weighted autocorrelation of lag 8 / unweighted
24HATSuleverage-weighted total index / unweighted
25H0mH autocorrelation of lag 0 / weighted by atomic masses
26H1mH autocorrelation of lag 1 / weighted by atomic masses
27H2mH autocorrelation of lag 2 / weighted by atomic masses
28H3mH autocorrelation of lag 3 / weighted by atomic masses
29H4mH autocorrelation of lag 4 / weighted by atomic masses
30H5mH autocorrelation of lag 5 / weighted by atomic masses
31H6mH autocorrelation of lag 6 / weighted by atomic masses
32H7mH autocorrelation of lag 7 / weighted by atomic masses
33H8mH autocorrelation of lag 8 / weighted by atomic masses
34HTmH total index / weighted by atomic masses
35HATS0mleverage-weighted autocorrelation of lag 0 / weighted by atomic masses
36HATS1mleverage-weighted autocorrelation of lag 1 / weighted by atomic masses
37HATS2mleverage-weighted autocorrelation of lag 2 / weighted by atomic masses
38HATS3mleverage-weighted autocorrelation of lag 3 / weighted by atomic masses
39HATS4mleverage-weighted autocorrelation of lag 4 / weighted by atomic masses
40HATS5mleverage-weighted autocorrelation of lag 5 / weighted by atomic masses
41HATS6mleverage-weighted autocorrelation of lag 6 / weighted by atomic masses
42HATS7mleverage-weighted autocorrelation of lag 7 / weighted by atomic masses
43HATS8mleverage-weighted autocorrelation of lag 8 / weighted by atomic masses
44HATSmleverage-weighted total index / weighted by atomic masses
45H0vH autocorrelation of lag 0 / weighted by atomic van der Waals volumes
46H1vH autocorrelation of lag 1 / weighted by atomic van der Waals volumes
47H2vH autocorrelation of lag 2 / weighted by atomic van der Waals volumes
48H3vH autocorrelation of lag 3 / weighted by atomic van der Waals volumes
49H4vH autocorrelation of lag 4 / weighted by atomic van der Waals volumes
50H5vH autocorrelation of lag 5 / weighted by atomic van der Waals volumes
51H6vH autocorrelation of lag 6 / weighted by atomic van der Waals volumes
52H7vH autocorrelation of lag 7 / weighted by atomic van der Waals volumes
53H8vH autocorrelation of lag 8 / weighted by atomic van der Waals volumes
54HTvH total index / weighted by atomic van der Waals volumes
55HATS0vleverage-weighted autocorrelation of lag 0 / weighted by atomic van der Waals volumes
56HATS1vleverage-weighted autocorrelation of lag 1 / weighted by atomic van der Waals volumes
57HATS2vleverage-weighted autocorrelation of lag 2 / weighted by atomic van der Waals volumes
58HATS3vleverage-weighted autocorrelation of lag 3 / weighted by atomic van der Waals volumes
59HATS4vleverage-weighted autocorrelation of lag 4 / weighted by atomic van der Waals volumes
60HATS5vleverage-weighted autocorrelation of lag 5 / weighted by atomic van der Waals volumes
61HATS6vleverage-weighted autocorrelation of lag 6 / weighted by atomic van der Waals volumes
62HATS7vleverage-weighted autocorrelation of lag 7 / weighted by atomic van der Waals volumes
63HATS8vleverage-weighted autocorrelation of lag 8 / weighted by atomic van der Waals volumes
64HATSvleverage-weighted total index / weighted by atomic van der Waals volumes
65H0eH autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
66H1eH autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
67H2eH autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
68H3eH autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
69H4eH autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
70H5eH autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
71H6eH autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
72H7eH autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
73H8eH autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
74HTeH total index / weighted by atomic Sanderson electronegativities
75HATS0eleverage-weighted autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
76HATS1eleverage-weighted autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
77HATS2eleverage-weighted autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
78HATS3eleverage-weighted autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
79HATS4eleverage-weighted autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
80HATS5eleverage-weighted autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
81HATS6eleverage-weighted autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
82HATS7eleverage-weighted autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
83HATS8eleverage-weighted autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
84HATSeleverage-weighted total index / weighted by atomic Sanderson electronegativities
85H0pH autocorrelation of lag 0 / weighted by atomic polarizabilities
86H1pH autocorrelation of lag 1 / weighted by atomic polarizabilities
87H2pH autocorrelation of lag 2 / weighted by atomic polarizabilities
88H3pH autocorrelation of lag 3 / weighted by atomic polarizabilities
89H4pH autocorrelation of lag 4 / weighted by atomic polarizabilities
90H5pH autocorrelation of lag 5 / weighted by atomic polarizabilities
91H6pH autocorrelation of lag 6 / weighted by atomic polarizabilities
92H7pH autocorrelation of lag 7 / weighted by atomic polarizabilities
93H8pH autocorrelation of lag 8 / weighted by atomic polarizabilities
94HTpH total index / weighted by atomic polarizabilities
95HATS0pleverage-weighted autocorrelation of lag 0 / weighted by atomic polarizabilities
96HATS1pleverage-weighted autocorrelation of lag 1 / weighted by atomic polarizabilities
97HATS2pleverage-weighted autocorrelation of lag 2 / weighted by atomic polarizabilities
98HATS3pleverage-weighted autocorrelation of lag 3 / weighted by atomic polarizabilities
99HATS4pleverage-weighted autocorrelation of lag 4 / weighted by atomic polarizabilities
100HATS5pleverage-weighted autocorrelation of lag 5 / weighted by atomic polarizabilities
101HATS6pleverage-weighted autocorrelation of lag 6 / weighted by atomic polarizabilities
102HATS7pleverage-weighted autocorrelation of lag 7 / weighted by atomic polarizabilities
103HATS8pleverage-weighted autocorrelation of lag 8 / weighted by atomic polarizabilities
104HATSpleverage-weighted total index / weighted by atomic polarizabilities
105RCONRandic-type R matrix connectivity
106RARSR matrix average row sum
107REIGfirst eigenvalue of the R matrix
108R1uR autocorrelation of lag 1 / unweighted
109R2uR autocorrelation of lag 2 / unweighted
110R3uR autocorrelation of lag 3 / unweighted
111R4uR autocorrelation of lag 4 / unweighted
112R5uR autocorrelation of lag 5 / unweighted
113R6uR autocorrelation of lag 6 / unweighted
114R7uR autocorrelation of lag 7 / unweighted
115R8uR autocorrelation of lag 8 / unweighted
116RTuR total index / unweighted
117R1u+R maximal autocorrelation of lag 1 / unweighted
118R2u+R maximal autocorrelation of lag 2 / unweighted
119R3u+R maximal autocorrelation of lag 3 / unweighted
120R4u+R maximal autocorrelation of lag 4 / unweighted
121R5u+R maximal autocorrelation of lag 5 / unweighted
122R6u+R maximal autocorrelation of lag 6 / unweighted
123R7u+R maximal autocorrelation of lag 7 / unweighted
124R8u+R maximal autocorrelation of lag 8 / unweighted
125RTu+R maximal index / unweighted
126R1mR autocorrelation of lag 1 / weighted by atomic masses
127R2mR autocorrelation of lag 2 / weighted by atomic masses
128R3mR autocorrelation of lag 3 / weighted by atomic masses
129R4mR autocorrelation of lag 4 / weighted by atomic masses
130R5mR autocorrelation of lag 5 / weighted by atomic masses
131R6mR autocorrelation of lag 6 / weighted by atomic masses
132R7mR autocorrelation of lag 7 / weighted by atomic masses
133R8mR autocorrelation of lag 8 / weighted by atomic masses
134RTmR total index / weighted by atomic masses
135R1m+R maximal autocorrelation of lag 1 / weighted by atomic masses
136R2m+R maximal autocorrelation of lag 2 / weighted by atomic masses
137R3m+R maximal autocorrelation of lag 3 / weighted by atomic masses
138R4m+R maximal autocorrelation of lag 4 / weighted by atomic masses
139R5m+R maximal autocorrelation of lag 5 / weighted by atomic masses
140R6m+R maximal autocorrelation of lag 6 / weighted by atomic masses
141R7m+R maximal autocorrelation of lag 7 / weighted by atomic masses
142R8m+R maximal autocorrelation of lag 8 / weighted by atomic masses
143RTm+R maximal index / weighted by atomic masses
144R1vR autocorrelation of lag 1 / weighted by atomic van der Waals volumes
145R2vR autocorrelation of lag 2 / weighted by atomic van der Waals volumes
146R3vR autocorrelation of lag 3 / weighted by atomic van der Waals volumes
147R4vR autocorrelation of lag 4 / weighted by atomic van der Waals volumes
148R5vR autocorrelation of lag 5 / weighted by atomic van der Waals volumes
149R6vR autocorrelation of lag 6 / weighted by atomic van der Waals volumes
150R7vR autocorrelation of lag 7 / weighted by atomic van der Waals volumes
151R8vR autocorrelation of lag 8 / weighted by atomic van der Waals volumes
152RTvR total index / weighted by atomic van der Waals volumes
153R1v+R maximal autocorrelation of lag 1 / weighted by atomic van der Waals volumes
154R2v+R maximal autocorrelation of lag 2 / weighted by atomic van der Waals volumes
155R3v+R maximal autocorrelation of lag 3 / weighted by atomic van der Waals volumes
156R4v+R maximal autocorrelation of lag 4 / weighted by atomic van der Waals volumes
157R5v+R maximal autocorrelation of lag 5 / weighted by atomic van der Waals volumes
158R6v+R maximal autocorrelation of lag 6 / weighted by atomic van der Waals volumes
159R7v+R maximal autocorrelation of lag 7 / weighted by atomic van der Waals volumes
160R8v+R maximal autocorrelation of lag 8 / weighted by atomic van der Waals volumes
161RTv+R maximal index / weighted by atomic van der Waals volumes
162R1eR autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
163R2eR autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
164R3eR autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
165R4eR autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
166R5eR autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
167R6eR autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
168R7eR autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
169R8eR autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
170RTeR total index / weighted by atomic Sanderson electronegativities
171R1e+R maximal autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
172R2e+R maximal autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
173R3e+R maximal autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
174R4e+R maximal autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
175R5e+R maximal autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
176R6e+R maximal autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
177R7e+R maximal autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
178R8e+R maximal autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
179RTe+R maximal index / weighted by atomic Sanderson electronegativities
180R1pR autocorrelation of lag 1 / weighted by atomic polarizabilities
181R2pR autocorrelation of lag 2 / weighted by atomic polarizabilities
182R3pR autocorrelation of lag 3 / weighted by atomic polarizabilities
183R4pR autocorrelation of lag 4 / weighted by atomic polarizabilities
184R5pR autocorrelation of lag 5 / weighted by atomic polarizabilities
185R6pR autocorrelation of lag 6 / weighted by atomic polarizabilities
186R7pR autocorrelation of lag 7 / weighted by atomic polarizabilities
187R8pR autocorrelation of lag 8 / weighted by atomic polarizabilities
188RTpR total index / weighted by atomic polarizabilities
189R1p+R maximal autocorrelation of lag 1 / weighted by atomic polarizabilities
190R2p+R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities
191R3p+R maximal autocorrelation of lag 3 / weighted by atomic polarizabilities
192R4p+R maximal autocorrelation of lag 4 / weighted by atomic polarizabilities
193R5p+R maximal autocorrelation of lag 5 / weighted by atomic polarizabilities
194R6p+R maximal autocorrelation of lag 6 / weighted by atomic polarizabilities
195R7p+R maximal autocorrelation of lag 7 / weighted by atomic polarizabilities
196R8p+R maximal autocorrelation of lag 8 / weighted by atomic polarizabilities
197RTp+R maximal index / weighted by atomic polarizabilities
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