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Table 4 Mean number of representative conformers (R.C.) and correlation between No. of conformers and No. of R.C

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

Transformation methods Clustering algo. Number of R.C mean (SD) Correlation (the number of conformers and the number of R.C)
Lower triangle RCKmeans 3.58 (1.93) 0.11
RCDTC 6.04 (2.61) 0.87
RCPCA 14.88 (12.37) 0.8
RCPCA_RBF 6.79 (4.53) 0.58
Upper triangle RCKmeans 3.65 (2.52) 0.16
RCDTC 5.92 (2.45) 0.83
RCPCA 14.88 (12.37) 0.8
RCPCA_RBF 6.79 (4.61) 0.58
Average RCKmeans 3.88 (2.72) 0.07
RCDTC 6.08 (2.61) 0.81
RCPCA 13.98 (11.17) 0.75
RCPCA_RBF 6.79 (4.52) 0.58
Reciprocal RCKmeans 3.96 (2.96) 0.03
RCDTC 5.94 (2.42) 0.81
RCPCA 14.94 (12.54) 0.81
RCPCA_RBF 6.83 (4.61) 0.57
RCKmeans 3.69 (2.11) 0.11
RCDTC 6.17 (2.66) 0.89
RCPCA 14.56 (11.81) 0.78
RCPCA_RBF 6.73 (4.39) 0.59