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comparison test-data/val.dat @ 0:dd195f7a791c draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
author chemteam
date Thu, 30 Jan 2020 07:58:42 -0500
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comparison
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-1:000000000000 0:dd195f7a791c
1 3.947222e+01
2 2.015408e+01
3 4.916455e+00
4 2.895004e+00
5 2.441851e+00
6 1.693793e+00
7 1.452903e+00
8 1.162406e+00
9 9.084163e-01
10 8.297056e-01
11 7.989324e-01
12 6.787932e-01
13 5.389385e-01
14 4.860497e-01
15 4.819947e-01
16 4.578189e-01
17 4.253657e-01
18 3.982626e-01
19 3.460761e-01
20 3.256565e-01
21 2.848984e-01
22 2.736597e-01
23 2.479534e-01
24 2.340745e-01
25 2.225551e-01
26 1.889215e-01
27 1.785513e-01
28 1.644114e-01
29 1.600505e-01
30 1.454533e-01
31 1.354044e-01
32 1.321860e-01
33 1.232544e-01
34 1.200232e-01
35 1.047262e-01
36 9.791054e-02
37 9.288343e-02
38 8.730712e-02
39 8.455886e-02
40 7.553146e-02
41 7.464053e-02
42 6.972549e-02
43 6.652490e-02
44 6.060531e-02
45 5.676623e-02
46 5.018758e-02
47 4.989483e-02
48 4.465919e-02
49 4.245154e-02
50 4.105765e-02
51 3.892739e-02
52 3.643910e-02
53 3.230759e-02
54 3.081278e-02
55 2.805245e-02
56 2.607806e-02
57 2.512062e-02
58 2.207873e-02
59 2.048675e-02
60 1.852247e-02
61 1.676865e-02
62 1.442674e-02
63 1.345403e-02
64 1.305317e-02
65 1.238466e-02
66 1.052215e-02
67 1.002042e-02
68 8.120974e-03
69 6.890932e-03
70 6.279938e-03
71 5.707040e-03
72 5.157449e-03
73 4.203168e-03
74 3.501119e-03
75 2.816421e-03
76 2.464797e-03
77 2.086617e-03
78 1.873654e-03
79 1.403892e-03
80 1.196570e-03
81 1.101350e-03
82 8.899093e-04
83 7.096377e-04
84 3.600828e-04
85 2.338050e-04