There are PDB structures on which arpeggio fails.
For example on 6S2M and 5NW3, the following error is produced:
Traceback (most recent call last):
File "/Users/avivr/mambaforge/envs/arpeggio/bin/arpeggio", line 8, in <module>
sys.exit(main())
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/scripts/process_protein_cli.py", line 79, in main
run_arpeggio(args)
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/scripts/process_protein_cli.py", line 103, in run_arpeggio
i_complex.initialize()
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/core/interactions.py", line 318, in initialize
self._add_atomic_radii()
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/core/interactions.py", line 1493, in _add_atomic_radii
atom.vdw_radius = ob.etab.GetVdwRad(self.ob_mol.GetAtomById(self.bio_to_ob[atom]).GetAtomicNum())
AttributeError: 'NoneType' object has no attribute 'GetAtomicNum'
On 1IX9, a different error:
Traceback (most recent call last):
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/core/interactions.py", line 1995, in _establish_structure_mappping
biopython_atom = serial_to_bio[serial]
KeyError: 3478
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/Users/avivr/mambaforge/envs/arpeggio/bin/arpeggio", line 8, in <module>
sys.exit(main())
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/scripts/process_protein_cli.py", line 79, in main
run_arpeggio(args)
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/scripts/process_protein_cli.py", line 89, in run_arpeggio
i_complex = InteractionComplex(args.filename, args.vdw_comp, args.interacting, args.ph)
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/core/interactions.py", line 92, in __init__
self._establish_structure_mappping()
File "/Users/avivr/mambaforge/envs/arpeggio/lib/python3.7/site-packages/arpeggio/core/interactions.py", line 1998, in _establish_structure_mappping
raise OBBioMatchError(serial)
arpeggio.core.exceptions.OBBioMatchError: 3478
In these examples, I was running e.g. arpeggio -o out/arpeggio -s /A// -i 4.5 data/pdb/1ix9.cif, but it doesn't seem to be affected by the selection or the cutoff argument.
Are these known issues? is there any way to work around them?
Thanks.
There are PDB structures on which
arpeggiofails.For example on
6S2Mand5NW3, the following error is produced:On
1IX9, a different error:In these examples, I was running e.g.
arpeggio -o out/arpeggio -s /A// -i 4.5 data/pdb/1ix9.cif, but it doesn't seem to be affected by the selection or the cutoff argument.Are these known issues? is there any way to work around them?
Thanks.