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rdk ddd5d8a11c Add Seq2PocketLoader for Seq2Pocket pocket predictions

Parses per-protein <ID>_predictions.txt (semicolon CSV) and resolves
atom_ids against queryProtein.allAtoms by PDB serial. Empty/header-only
files produce 0 pockets gracefully. Prediction is bound to the
caller-supplied queryProtein, avoiding the ConcavityLoader bug class.

- Dataset.groovy: new case "seq2pocket"
- README.md: list SwinSite and Seq2Pocket in rescoring methods;
  cite pocketeer.ds + swinsite.ds in test_data/ examples
- CLAUDE.md: note that distro/README.md is a transient build artifact
- Test fixtures: 5 real predictions under distro/test_data/, plus
  unsorted/header-only/path-independence variants under src/test/resources/
- Seq2PocketLoaderTest: 10 tests, all passing

2026-05-16 12:40:36 +02:00

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distro/README.md is generated from the top-level README.md by the copyDocumentation task in build.gradle on every ./gradlew assemble. It is gitignored. Edit the top-level README.md only; never edit distro/README.md directly — any changes are silently overwritten on the next build.

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371 B

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