aceDRG job can be marked succeeded even when it has failed
If an invalid SMILES string is entered the underlying program fails silently. It gives a '0' return but doesn't produce the files.
From the out.err:
[10:21:40] SMILES Parse Error: syntax error while parsing: INVALIDSMILES
[10:21:40] SMILES Parse Error: Failed parsing SMILES 'INVALIDSMILES' for input: 'INVALIDSMILES'
run.out
Input File for rdkit is DRG_acedrg_TMP/inputSmiles.smi
INVALIDSMILES
No molecule is generated using SMILES str INVALIDSMILES
2024-04-10 10:21:40.867: CCP-EM Pipeliner job AceDRG/job025/: Command 1 finished successfully
The old check check_job_completion
script would have caught this, but because that has been removed we need to add an additional check to this job (and any other jobs that might silently fail in the same manner)