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unique.py #25

@joegair

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@joegair

I am getting unexpected behavior with unique.py it characterizes the following four files as not unique using the default RMSD cutoff.

If we set 01_opt as the reference structure, it is outputting RMSDs of

04_opt (RMSD = 0.135)
05_opt (RMSD = 0.022)
06_opt (RMSD = 0.149)

when I open these files in ChimeraX and use the align function align #2 toAtoms #1 I get much larger RMSDs

04_opt (RMSD = 1.887)
05_opt (RMSD = 1.896)
06_opt (RMSD = 2.189)

Maybe I just need to decrease the RMSD tolerance in unique.py. Bringing this to your attention because I did not expect unique.py to describe these structures as not unique and I was surprised by the difference in RMSD assigned by unique.py vs align in chimeraX.

04_no_cat_int_cis_01_opt.txt
04_no_cat_int_cis_04_opt.txt
04_no_cat_int_cis_05_opt.txt
04_no_cat_int_cis_06_opt.txt

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