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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