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Info printout update
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sampledock/__main__.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -39,7 +39,7 @@
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print('Using CUDA device:',torch.cuda.get_device_name(torch.cuda.current_device()))
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else:
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device = torch.device("cpu")
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print("CUDA device not available. Using CPU for torch device.")
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print("CUDA device not detected. Using CPU for torch device.")
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jtvae.load_state_dict(torch.load(p.model_loc, map_location=device))
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@@ -104,7 +104,7 @@
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# Create post-process working directory
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postproc_wd = os.path.join(wd, "All_Designs_Processed")
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os.makedirs(postproc_wd)
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# Extract all ranked designs from ejach cycle and combine in one sdf file
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# Extract all ranked designs from each cycle and combine in one sdf file
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allmols, bestmols = combine_designs(wd, postproc_wd)
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# Create pandas dataframe for summary
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mkdf(allmols, bestmols, postproc_wd)

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