issue with starting the app in linux

[Rdk0]

Hi, Thank you for sharing the code.
I realize that I am repeating the issue that has been closed about a month ago but I can't get python phakinpro.py --help to work. The command silently closes without producing any output. I have a subdirectory called models

I have also an issue with running qunicorn wsqi:app (should it this be gunicorn wsqi:app?)

gunicorn wsqi:app [2024-06-26 13:50:32 -0400] [1449637] [INFO] Starting gunicorn 22.0.0 [2024-06-26 13:50:32 -0400] [1449637] [INFO] Listening at: http://127.0.0.1:8000 (1449637) [2024-06-26 13:50:32 -0400] [1449637] [INFO] Using worker: sync [2024-06-26 13:50:32 -0400] [1449638] [INFO] Booting worker with pid: 1449638 [2024-06-26 13:50:32 -0400] [1449638] [ERROR] Exception in worker process .....

Thank you.

[dixonth1]

Hi @Rdk0.

I did not make the code, but when I took a look at the phakinpro.py script, I noticed that the code that is actually running in their script is:

if __name__ == "__main__":

    parser = argparse.ArgumentParser()
    parser.add_argument("--infile", type=str, required=True,
                        help="location to csv of SMILES")
    parser.add_argument("--outfile", type=str, default=os.path.join(os.getcwd(), "phakin_output.csv"),
                        help="location and file name for output")
    parser.add_argument("--smiles_col", type=str, default="SMILES",
                        help="column name containing SMILES of interest"),
    parser.add_argument("--ad", action="store_true",
                        help="calculate the AD")

All this is doing is saving the user inputs into variables and does not actually run their model. For the code to run and produce output, the authors need to call their write_csv_file function and set calculate_ad=True.