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Table 2 Characteristics for the common feature hypothesis run
|
| Compound |
Confs |
Features/Confs |
Principala |
MaxOmitFeatb |
| 5 |
11 |
7.64 |
1 |
1 |
| 14 |
14 |
14.57 |
1 |
1 |
| 16 |
17 |
12.47 |
1 |
1 |
| 18 |
14 |
9.43 |
2 |
0 |
| 21 |
19 |
9.68 |
1 |
1 |
| 23 |
17 |
15.53 |
1 |
1 |
| 37 |
8 |
9.62 |
1 |
1 |
| 38 |
12 |
11.50 |
1 |
1 |
| 39 |
12 |
11.33 |
2 |
0 |
| 41 |
53 |
10.85 |
2 |
0 |
| 43 |
56 |
11.52 |
1 |
1 |
| 45 |
43 |
11.70 |
1 |
1 |
| 54 |
52 |
11.67 |
1 |
1 |
|
aPrincipal=1 means that this molecule must map onto the hypotheses generated by the search procedure. Partial mapping is allowed. Principal=2 means that this is a reference compound. The chemical feature space of the conformers of such a compound is used to define the initial set of potential hypotheses.
bMaxOmitFeat=1 means a feature of a compound may not be mapped on a hypothesis model. MaxOmitFeat=0 means all features of a compound are mapped on a hypothesis model.
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