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Table 2 Effect of implementation

From: Fast, efficient fragment-based coordinate generation for Open Babel

Difference from final Time (s) RMSD (Å) Bond (Å) Angle (\(^\circ\)) Torsion (\(^\circ\)) TFD Success (%)
No index 140.9 1.78 0.056 2.77 45.5 0.30 92.8
No generic rings 20.6 2.01 0.103 4.75 51.5 0.51 89.4
Match generic rings before fragments 56.7 1.78 0.061 2.76 46.9 0.31 92.7
Final implementation 54.8 1.75 0.049 2.49 44.1 0.27 93.9
  1. The performance on 4548 molecules in the Platinum dataset is shown. Time column shows the total time to process all molecules in second. RMSD column shows mean RMSD in Å. Bond, Angle, Torsion columns show mean error of each. TFD column shows mean of the torsion fingerprint deviation [34]. Success indicates the percent of predicted molecules whose InChIKey match that of the original molecule. RMSD and mean error are calculated over successful molecules