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 |