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Table 3 The number of representative conformer ensembles from four algorithms using lower triangle matrix

From: The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix

Entry # of conf. RCKmeans RCDTC RCPCA RCPCA_RBF Entry # of conf. RCKmeans RCDTC RCPCA RCPCA_RBF
1 61 8 6 8 3 25 207 5 10 23 8
2 61 2 3 8 4 26 62 6 5 12 3
3 100 3 6 13 5 27 85 3 7 18 7
4 172 2 8 35 20 28 156 3 9 22 5
5 66 2 5 10 7 29 41 5 4 4 3
6 126 6 6 25 15 30 146 6 7 21 9
7 101 5 7 11 5 31 162 3 8 29 9
8 157 2 4 15 8 32 186 7 8 11 4
9 309 3 10 49 23 33 12 2 3 4 3
10 171 2 9 37 17 34 19 2 4 5 3
11 150 2 8 20 8 35 13 6 3 4 3
12 132 3 6 9 4 36 64 5 7 14 6
13 469 2 12 22 6 37 14 2 3 4 4
14 24 2 4 5 5 38 88 3 6 19 7
15 26 2 5 7 5 39 12 5 2 4 3
16 82 9 6 13 4 40 141 2 7 26 8
17 45 4 6 10 6 41 36 7 2 7 5
18 51 2 2 7 4 42 48 3 4 5 2
19 12 2 4 2 3 43 48 7 5 10 5
20 500 4 14 66 13 44 49 2 6 10 7
21 238 1 10 11 13 45 16 4 3 4 3
22 56 2 7 13 6 46 79 3 6 14 9
23 67 4 6 17 8 47 203 2 7 18 10
24 80 2 7 11 6 Average 108 4 6 15 7
  1. Bold are outliers (entry 9, 20, 21, 29, 41) in the sampling pattern