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Description
Describe the bug
If we try to build SMILEIDX for SDPC, we will get:
START WORKING -- System(901): 4f2/f97/4f2f97602e1387ad95b967b2d6fb04b353817f17/4f2f97602e1387ad95b967b2d6fb04b353817f17
step5_input.pdb: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████| 4.22M/4.22M [00:00<00:00, 4.95MB/s]
step5_input.psf: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████| 11.0M/11.0M [00:01<00:00, 8.29MB/s]
resname SDPC
<AtomGroup [<Atom 1: N of type NTL of resname SDPC, resid 1 and segid MEMB>, <Atom 2: C12 of type CTL2 of resname SDPC, resid 1 and segid MEMB>, <Atom 3: H12A of type HL of resname SDPC, resid 1 and segid MEMB>, ..., <Atom 28398: H18X of type HAL3 of resname SDPC, resid 200 and segid MEMB>, <Atom 28399: H18Y of type HAL3 of resname SDPC, resid 200 and segid MEMB>, <Atom 28400: H18Z of type HAL3 of resname SDPC, resid 200 and segid MEMB>]>
Traceback (most recent call last):
File "/big/comcon1/repo/Databank/developer/align_mapping.py", line 203, in <module>
main()
~~~~^^
File "/big/comcon1/repo/Databank/developer/align_mapping.py", line 136, in main
molecules = all_atoms_of_mol.groupby("molnums")
File "/big/comcon1/repo/Databank/.venv/lib/python3.13/site-packages/MDAnalysis/core/groups.py", line 2187, in groupby
ta = getattr(self, attr)
File "/big/comcon1/repo/Databank/.venv/lib/python3.13/site-packages/MDAnalysis/core/groups.py", line 2783, in __getattr__
return super(AtomGroup, self).__getattr__(attr)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^
File "/big/comcon1/repo/Databank/.venv/lib/python3.13/site-packages/MDAnalysis/core/groups.py", line 685, in __getattr__
raise NoDataError(err.format(singular=cls.singular))
MDAnalysis.exceptions.NoDataError: This Universe does not contain molnum information
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