unique.py

[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