ShapeAligner benchmark data

Per-task results for seven ligand-alignment methods, with the inputs needed toreproduce or extend the benchmark. Seven methods were run on the same-protein subset of LOBSTER: ShapeAligner,ROSHAMBO2, Open3DAlign, LS-flex, fkcombu, FitDock and PheSA. The subset holds 34,075ligand couples, each run in both directions, for 68,150 directed tasks and 477,050method-task rows. Every method received the same input, a ten-conformer ensemble ofthe query ligand and the template's crystallographic coordinates. No proteinstructure was used. Each row gives the couple, which ligand moved, the couple's shape similarity, themethod, an outcome status, and the RMSD of the returned pose to the query's owncrystallographic pose. That RMSD is symmetry-aware and covers heavy atoms only.475,269 rows carry one; the other 1,781 mark tasks where a method returned no pose. The record also ships all 3,353 conformer ensembles and all 3,353 referencestructures, so every RMSD can be recomputed from this record alone. README.mddocuments each column and each convention. The ShapeAligner rows come fromShapeAligner v1.0.0 at its shipped defaults. Ligand structures are redistributed fromLOBSTER (10.5281/zenodo.12658320) under CC BY 4.0.