Runs N' Poses dataset pipeline#68
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Summary
Adds the Runs N' Poses dataset processing pipeline and training-launch scripts.
What's new
omtra_pipelines/runsNposes_dataset/— full RnP zarr build pipeline (parquet builder, processor, writer, SLURM driver)omtra_pipelines/plinder_ligand_properties/run_pipeline*.slurm— populatesligand/extra_featson RnP and PLINDER time-split zarrsomtra_pipelines/plinder_clustering/— fingerprint blocks for clustering at 8/12 Å pocket cutoffsomtra_pipelines/plinder_dataset/generate_filtered_parquet.py— builds the filtered PLINDER training parquettrain_omtra_gnn_cmds.txt+train_omtra_multigpu.slurm— training array launchersResult
RnP zarrs match the paper's evaluable set.