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Table 2 Linear behavior of average conformer model accuracy as a function of RMSD cluster value

From: PubChem3D: conformer ensemble accuracy

Accuracy measure Data series a b σ a σ b σ y R 2
RMSD Before −0.06 0.63 0.087 0.061 0.11 0.93
  After −0.07 0.90 0.083 0.059 0.11 0.97
  Difference −0.01 0.27 0.045 0.032 0.06 0.90
ST ST-opt Before 1.06 −0.15 0.020 0.014 0.03 0.94
  After 1.06 −0.21 0.025 0.018 0.03 0.95
  Difference −0.00 0.06 0.012 0.009 0.02 0.85
ComboT ST-opt Before 2.13 −0.53 0.057 0.040 0.07 0.96
  After 1.99 −0.59 0.088 0.062 0.11 0.92
  Difference 0.14 0.06 0.060 0.043 0.08 0.19
CT CT-opt Before 1.10 −0.34 0.038 0.027 0.05 0.95
  After 1.01 −0.36 0.050 0.035 0.06 0.93
  Difference 0.09 0.02 0.036 0.025 0.05 0.07
ComboT CT-opt Before 2.16 −0.54 0.058 0.041 0.07 0.96
  After 2.03 −0.60 0.091 0.064 0.12 0.92
  Difference 0.13 0.06 0.065 0.046 0.08 0.17
  1. Results of linear least-squares fitting of the average conformer model accuracies vs. RMSD clustering threshold (RMSDcluster) to the form of “y = a + bx”. The sigma values (σ a , σ b , and σ y ) correspond to the standard deviation of the fit to the predicted “a”, “b”, and “y” values. The “x” values are the discrete RMSDcluster values and the “y” values are the corresponding average accuracy measures found in the data series from panel (d) in Figures 8, 9, 10, 11, and 12.