Running MCPB.py -i Rh-paddlewheel.in -s 1 with the files below produces the error:
File "/share/apps/amber/20.11/openmpi/intel/lib/python3.8/site-packages/pymsmt/mcpb/gene_model_files.py", line 1380, in build_small_model
AtNum = Atnum[gatm.element]
KeyError: 'R'
I am guessing there is some formatting issue in the mol2 files, but can’t identify it. Could also be pdb, but really not sure where to look. Could it be a justification issue in the pdb file?
Any suggestions?
All relevant files are attached.
Thank you
Alexej
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Received on Thu Feb 03 2022 - 06:30:03 PST
