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plinder-org/plinder ★ 312 23 DATA_RESEARCH

PLINDER is a comprehensive protein-ligand interaction dataset and evaluation resource, providing over 400,000 annotated systems with 750+ annotation columns derived from the PDB. The repository contains a full data generation pipeline (Metaflow-based, configurable via YAML) that downloads, annotates, scores, clusters, and splits structures into train/val/test sets with leakage control. It also includes a Python API (PlinderSystem, PlinderDataset) for accessing the dataset, querying similarity scores, and loading structures, as well as an evaluation harness (ModelScores, StratifiedTestSet) for benchmarking docking algorithms using metrics like lDDT-PLI, DockQ, and posebusters checks. The codebase is hybrid: primarily a data research project with strong software engineering practices (Docker, CI/CD, extensive tests, config-driven pipelines), but the core value is the curated dataset and the tools to generate and evaluate it.

RATING: 8.0/10 REPRO: 7.0/10 MAINT: maintained DRIFT: medium
▸ 6 reusable components found
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