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add help print to mk_prepare_receptor #193

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merged 1 commit into from
Oct 12, 2024
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diogomart
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@diogomart diogomart commented Oct 12, 2024

Adds help message for users who are used to -o flag in mk_prepare_receptor in older versions. Before v0.6.0, -o sets the PDBQT output filename, but in v0.6.0, it sets a default output basename that --write options rely on.

If someone runs -o output.pdbqt -j, the -j flag triggers writing a file named "output.pdbqt.json", but no PDBQT files are written. The added help message, shown below, is printed if the output basename ends with ".pdbqt" and --write_pdbqt was not used.

PDBQT files were NOT written. Use -p/--write_pdbqt for that.
Note that -o/--output_basename just sets a default for --write flags

@diogomart diogomart requested a review from rwxayheee October 12, 2024 18:45
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This looks good, thank you! I wanted to drop the print(f"{templates=}") line too, thanks for doing that. I approve the PR

@diogomart diogomart merged commit 89ba874 into develop Oct 12, 2024
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@diogomart diogomart deleted the cli_flags_output_design branch October 12, 2024 18:55
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2 participants