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Expand rescoring docs for SwinSite, Seq2Pocket, and rescore_conservation
- Add SwinSite and Seq2Pocket rows to the supported methods table, with GitHub + paper links and a note that they point at per-protein directories rather than single files - Add a "Rescoring directory-based predictions" example covering the per-directory dataset pattern - Add a "Conservation-aware rescoring" section documenting -c rescore_conservation and the .hom file requirement - Quick Start: add a swinsite example line
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@@ -34,6 +34,12 @@ prank rescore test_data/pocketeer.ds -c rescore_2024 # use new experime
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| MetaPocket2 | `metapocket2` | PDB file with MPT residues | [paper](https://academic.oup.com/bioinformatics/article/27/15/2083/402380) |
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| LISE | `lise` | PDB file with HETATM records | [paper](https://academic.oup.com/nar/article/41/W1/W292/1094035) |
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| P2Rank | `p2rank` | `*_predictions.csv` file | [GitHub](https://github.com/rdk/p2rank), [paper](https://doi.org/10.1186/s13321-018-0285-8) |
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| SwinSite | `swinsite` | Per-protein directory with `grid<N>_score_<S>.mol2` files | [GitHub](https://github.com/ding-oh/SwinSite), [paper](https://doi.org/10.1021/acs.jcim.5c02734) |
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| Seq2Pocket | `seq2pocket` | Per-protein directory with `<ID>_predictions.txt` | [GitHub](https://github.com/skrhakv/seq2pocket), [paper](https://doi.org/10.64898/2026.01.28.702257) |
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The last two methods point the `prediction` column at a **per-protein directory**
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rather than a single file. See [Rescoring directory-based predictions](#rescoring-directory-based-predictions-swinsite-seq2pocket)
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below for an example.
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## Dataset File Format
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@@ -118,6 +124,29 @@ prank eval-rescore my_eval.ds
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This outputs evaluation metrics (DCA, DSO success rates, etc.) showing whether
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rescoring improved pocket ranking.
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### Rescoring directory-based predictions (SwinSite, Seq2Pocket)
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For these methods, the `prediction` column points to the per-protein output
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directory (not a single file). The loader picks up the expected files inside:
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`grid*_score_*.mol2` for SwinSite, `<ID>_predictions.txt` for Seq2Pocket.
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`my_swinsite.ds`:
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```text
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PARAM.PREDICTION_METHOD=swinsite
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HEADER: prediction protein
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swinsite_output/1abc structures/1abc.pdb
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swinsite_output/2xyz structures/2xyz.pdb
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```
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```bash
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prank rescore my_swinsite.ds
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```
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The same pattern applies to `seq2pocket`: point each row at the directory
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containing its `_predictions.txt`.
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## Output
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For each protein, two files are generated in the output directory:
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@@ -168,3 +197,18 @@ prank eval-rescore fpocket.ds -c rescore_2024
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This model shows promising results but has not been fully evaluated yet.
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## Conservation-aware rescoring (`rescore_conservation`)
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A rescoring model that incorporates per-residue sequence conservation scores
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alongside the standard P2Rank features. Works with any supported prediction
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method, not just Fpocket.
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```bash
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prank rescore fpocket.ds -c rescore_conservation \
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-conservation_dirs path/to/cons/
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```
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Requires HMMER-based `.hom` conservation files (one per chain, named
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`{baseName}_{chainId}.hom`). See [conservation.md](conservation.md) for the
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file format and pipeline.
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