The resulting RMSD_pred value was rounded to the nearest 0.2 increment.
If any pointing constraint is violated, the nearest critical increment approach will be used to generate feasible alternative nodes in the process of rotational-path decomposition.
This minimum RMSD distance was determined by rounding the RMSD pred value [in Equation (3)] to the nearest 0.2 increment i.e., Equation (4)].
Conformers were then clustered using the root-mean-square distance [rounded to the nearest 0.2 increment (from 0.4 to 2.4)] given by the following equation [20]: (7).
The computed similarity scores were extracted from the data files, and histograms of the similarity scores were generated after binning all similarity scores to their nearest 0.01 increment.
Thirteen observers each graded 30 images — by interpolation or extrapolation to the nearest 0.1 increment — of each of the three contact lens complications (corneal staining, conjunctival redness and papillary conjunctivitis) that were common to all four grading systems.
Therefore, the conformers in each ensemble are sampled through clustering with the RMSD pred value, after rounding to the nearest 0.2 increment as defined in the following equation, RMS D cluster = int 0.5 + RMS D pred * 5 5 (4).
The standard deviation of this average also increases by 0.12 Å (from 0.24 Å to 0.36 Å) and may reflect the rounding of RMSD cluster to the nearest 0.2 increment, potentially suggesting the ± 0.1 nature of such a change.
If the conformer sampling with RMSD thresh, which is the RMSD pred value rounded to the nearest 0.2 increment [Equation (1)], results in more than 500 conformers for a molecule, the RMSD thresh value is incremented by a further 0.2 and the conformer model is re-clustered.
After fertilization, siliques developed very quickly from 10 to 30 DAA in both canola lines with a near-linear increment in each year (Figure 1A).
Generally, similar near-linear increments of fresh and dry weight in both HOCL and LOCL were observed in developing seeds in comparison to developing siliques from 10 to 30 DAA, but this trend was extended to 40 DAA in 2010 and 2011, and 55 DAA in 2012, respectively (Figure 1B).
