update output, remove confusing mcs_rmsd

mackerell-lab · Nov 5, 2024 · 004af6d · 004af6d
1 parent aa066dd
commit 004af6d
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/mcs_align.py b/mcs_align.py
@@ -56,7 +56,7 @@ def mcs_align(mcsmol, reflig, refmatch):
       warhead_save.SetProp('MCS_RMSD_to_warhead', '%.2f' % rmsd_warhead)
       warhead_save.SetProp('MCS_EMBED_RMSD_expect_~0.0', '%.2f' % mcs_embed_rms)
       warhead_save.SetProp('MCS_FRAC_expect_~1.0', '%.2f' % mcs_frac)
-      print('MCS_RMSD_to_Warhead = %.2f MCS_EMBED_RMSD = %.2f MCS_FRAC = %.2f'%(rmsd_warhead,mcs_embed_rms, mcs_frac))
+      print('MCS_RMSD_to_Warhead = %.2f MCS_FRAC = %.2f'%(rmsd_warhead, mcs_frac))
 
     else:
       print('No valid MCS matches found in either molecule for entry %d.'%i)