rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
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AttributeError: module '__main__' has no attribute '__spec__' #48

Open alyferryhalo opened 1 year ago

alyferryhalo commented 1 year ago

Hello!

I tried to run the command mmpdb fragment tests/chembl_test.smi -o tests/chembl_test.fragments with my own data - looks like this (if it matters):

c1cn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)nn1
CN(C)C(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)c1
c1cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc2cc1CN1CCOCC1
c1ncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)cn1

and then I got AttributeError: module '__main__' has no attribute '__spec__' with the full traceback:

Traceback (most recent call last):
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/bin/mmpdb", line 4, in <module>
    __import__('pkg_resources').run_script('mmpdb==2.3.dev1', 'mmpdb')
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/site-packages/pkg_resources/__init__.py", line 672, in run_script
    self.require(requires)[0].run_script(script_name, ns)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/site-packages/pkg_resources/__init__.py", line 1472, in run_script
    exec(code, namespace, namespace)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/site-packages/mmpdb-2.3.dev1-py3.9.egg/EGG-INFO/scripts/mmpdb", line 11, in <module>
    commandline.main()
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/site-packages/mmpdb-2.3.dev1-py3.9.egg/mmpdblib/commandline.py", line 1054, in main
    parsed_args.command(parsed_args.subparser, parsed_args)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/site-packages/mmpdb-2.3.dev1-py3.9.egg/mmpdblib/commandline.py", line 181, in fragment_command
    do_fragment.fragment_command(parser, args)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/site-packages/mmpdb-2.3.dev1-py3.9.egg/mmpdblib/do_fragment.py", line 567, in fragment_command
    pool = create_pool(args.num_jobs)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/site-packages/mmpdb-2.3.dev1-py3.9.egg/mmpdblib/do_fragment.py", line 396, in create_pool
    pool = multiprocessing.Pool(num_jobs, init_worker)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/context.py", line 119, in Pool
    return Pool(processes, initializer, initargs, maxtasksperchild,
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/pool.py", line 212, in __init__
    self._repopulate_pool()
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/pool.py", line 303, in _repopulate_pool
    return self._repopulate_pool_static(self._ctx, self.Process,
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/pool.py", line 326, in _repopulate_pool_static
    w.start()
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/process.py", line 121, in start
    self._popen = self._Popen(self)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/context.py", line 284, in _Popen
    return Popen(process_obj)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/popen_spawn_posix.py", line 32, in __init__
    super().__init__(process_obj)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/popen_fork.py", line 19, in __init__
    self._launch(process_obj)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/popen_spawn_posix.py", line 42, in _launch
    prep_data = spawn.get_preparation_data(process_obj._name)
  File "/Users/alisagorislav/opt/anaconda3/envs/mmpdb/lib/python3.9/multiprocessing/spawn.py", line 183, in get_preparation_data
    main_mod_name = getattr(main_module.__spec__, "name", None)
AttributeError: module '__main__' has no attribute '__spec__'

I used macOS Monterey 12.1