Add a wrapper script for command-line predictions #3
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Adds `run_rarefold_predict.sh`, a wrapper script that provides a command-line interface for the prediction workflow. It accepts flags for all primary inputs, including `--id`, `--fasta`, `--outdir`, `--params`, and `--hhblitsdb`. Key implementation details: - Resolves the script's absolute path at runtime to correctly locate internal Python scripts and default data files from any working directory. - Checks for hhblits on the system PATH before using the hardcoded fallback path.The original predict.sh script is not modified. This provides a new, parallel entry point for executing predictions.
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Thank you for creating and sharing this useful tool. I've been working on installing it and during the setup, I found that I wanted to run predictions from different directories and within automated pipelines. To make that easier, I wrote a wrapper script,
run_rarefold_predict.sh, that provides a more flexible command-line interface.I thought this might be useful to others in the community, so I wanted to contribute it back in case you find it helpful.
What this PR adds:
run_rarefold_predict.sh: A new Bash script that wraps the existing prediction workflow. It allows a user to specify all inputs (like FASTA file, output directory, and prediction ID) using command-line flags.README.mdexplaining how to use the new script for custom predictions.The original
predict.shscript is left completely unchanged, so this is a purely additive contribution.Thanks again for your hard work on RareFold!