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dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
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[BUG] wrong attributes #31

Closed yanze039 closed 1 year ago

yanze039 commented 1 year ago

Bug at https://github.com/dptech-corp/Uni-Dock/blob/7c0cda06c94fc802194c55e7cec0cef1f834c31a/unidock_tools/unidock_tools/unidock.py#L309

It should be args.ligand_index not args.index.

Leading to error:

Traceback (most recent call last):
  File "/home/gridsan/ywang3/.conda/envs/unidock/bin/Unidock", line 33, in <module>
    sys.exit(load_entry_point('unidock-tools==1.1.2', 'console_scripts', 'Unidock')())
  File "/home/gridsan/ywang3/.conda/envs/unidock/lib/python3.9/site-packages/unidock_tools-1.1.2-py3.9.egg/unidock_tools/unidock.py", line 309, in main
    if args.receptor is None or (args.ligand is None and args.batch is None and args.gpu_batch is None and args.index is None):
AttributeError: 'Namespace' object has no attribute 'index'