Figure 1
The correlation of ΔE (x axis) and multivariate E from Afro (y axis) with the `final' substructure E for each of the 182 tested data sets. The data sets for which the substructure was correctly determined from the multivariate E but not from ΔE are displayed in black (comparing the results of the default substructure-determination protocol) and magenta (the `thorough' substructure-determination protocol). |