Durrant filters cause python error

[Craig Morton]

Hi,

running a library through Gypsum-dl at present in mpi mode. Works just fine so long as I don't use the Durrant lab filters. If I do I get the following error and the job crashes:

[Start Error Message]

Applying Durrant-lab filters to all molecules…
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "/home/mor746/miniconda3/envs/gypsum_dl_env/lib/python3.11/site-packages/mpi4py/main.py", line 7, in <module>
main()
File "/home/mor746/miniconda3/envs/gypsum_dl_env/lib/python3.11/site-packages/mpi4py/run.py", line 198, in main
run_command_line(args)
File "/home/mor746/miniconda3/envs/gypsum_dl_env/lib/python3.11/site-packages/mpi4py/run.py", line 47, in run_command_line
run_path(sys.argv[0], run_name='main')
File "<frozen runpy>", line 291, in run_path
File "<frozen runpy>", line 98, in _run_module_code
File "<frozen runpy>", line 88, in _run_code
File "/home/mor746/software/gypsum_dl/run_gypsum_dl.py", line 312, in <module>
prepare_molecules(INPUTS)
File "/home/mor746/software/gypsum_dl/gypsum_dl/Start.py", line 152, in prepare_molecules
params["Parallelizer"] = Parallelizer(
^^^^^^^^^^^^^
File "/home/mor746/software/gypsum_dl/gypsum_dl/Parallelizer.py", line 111, in init
self.parallel_obj = self.start(self.mode)
^^^^^^^^^^^^^^^^^^^^^
File "/home/mor746/software/gypsum_dl/gypsum_dl/Parallelizer.py", line 231, in start
ParallelMPI_obj.start()
File "/home/mor746/software/gypsum_dl/gypsum_dl/Parallelizer.py", line 433, in start
worker = self._worker()
^^^^^^^^^^^^^^
File "/home/mor746/software/gypsum_dl/gypsum_dl/Parallelizer.py", line 465, in _worker
result_chunk = [
^
File "/home/mor746/software/gypsum_dl/gypsum_dl/Parallelizer.py", line 466, in <listcomp>
func(*arg)
File "/home/mor746/software/gypsum_dl/gypsum_dl/Start.py", line 315, in execute_gypsum_dl
prepare_smiles(contnrs, params)
File "/home/mor746/software/gypsum_dl/gypsum_dl/Steps/SMILES/PrepareSmiles.py", line 117, in prepare_smiles
durrant_lab_filters(contnrs, num_procs, job_manager, parallelizer_obj)
File "/home/mor746/software/gypsum_dl/gypsum_dl/Steps/SMILES/DurrantLabFilter.py", line 125, in durrant_lab_filters
tmp.append(parallel_durrant_lab_filter(c, prohibited_substructs))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mor746/software/gypsum_dl/gypsum_dl/Steps/SMILES/DurrantLabFilter.py", line 167, in parallel_durrant_lab_filter
for mi, m in enumerate(contnr.mols):
^^^^^^^^^^^
AttributeError: 'list' object has no attribute 'mols'

[End Error Message]

Cheers,

Craig.

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