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![[Figure 3]](dd5017fig3mag.jpg)
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Figure 3
Results of a search based on the FR1C=CR2F fragment. The search resulted in 58 fragments from 33 hits. (a) The clusters represented as cells. Each cluster has a unique colour which is maintained in all graphical outputs unless altered by modifying the dendrogram cut level. (b) The default dendrogram. The dSNAP program has generated five clusters (A–E) at a cut level calculated at 75% similarity. The difference in the clustering of these groups can be related to differences in their structural chemistry, which is described in §3 ![[link]](../../../../../../logos/arrows/j_arr.gif) . Representative structures from four of these clusters, displayed by the Mercury program, are included. (c) The corresponding MMDS plot. The large yellow group has one tightly bound cluster with ca 8 outliers. (d) The silhouettes. The first (red) cluster is well defined with no outliers; the second cluster (yellow) has silhouettes <0.5 and outliers at ca 1.0. This is indicative of a less than ideal cluster structure. (e) The scree plot. There are no sudden gradient changes, which is indicative of good cluster definition. (f) The dendrogram level is lowered manually to produce 16 clusters. (g) The MMDS plot corresponding to (f). (h) Sample silhouettes corresponding to (f) and (g). The clusters are now well defined. |
![[Figure 3]](dd5017fig3.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
