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Figure 5
Crystal packing comparison algorithms use a range of criteria to prioritize molecules for inclusion in superimposed clusters, which affects both RMSD20 and cluster shape as quantified by radius of gyration Rg. (a) Rg values from COMPACK are similar to those from PAC with single linkage, based on clusters selected for RMSD20. (b) Radius of gyration values from PAC with average linkage are significantly smaller.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 55| Part 6| December 2022| Pages 1528-1537
https://doi.org/10.1107/S1600576722009670
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