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Cleaned up version of Docking Benchmark 5 (https://zlab.umassmed.edu/benchmark/).
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- Released with "End-to-End Learning on 3D Protein Structure for Interface Prediction."
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+ Originally released with "End-to-End Learning on 3D Protein Structure for Interface Prediction."
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by Raphael J.L. Townshend, Rishi Bedi, Patricia Suriana, Ron O. Dror
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https://arxiv.org/abs/1807.01297
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Specifically, bound chains and residue indexes were aligned across unbound and bound complexes.
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A total of 230 binary protein complexes are included.
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- Processing code to regenerate and use the provided tfrecords is located at
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+ Processing code to regenerate and use the original provided tfrecords is located at
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https://github.com/drorlab/DIPS
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MANIFEST
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- raw/ - All pre-aligned and cleaned DB5 structures, organized into directories
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- with individual files for ligand-unbound, ligand-bound, receptor-unbound,
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- receptor-bound.
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+ final/
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+ raw/ - List of all postprocessed (i.e. feature-enriched) pairs.
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+
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interim/
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- parsed/ - All DB5 structures processed to pickled dataframes.
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- complexes/ - List of all possible pairs in parsed.
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- pairs/ - Dill files of individual pairs listed in complexes.
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- processed/
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- tfrecords/ - pairs converted to tfrecords.
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+ complexes/ - List of all possible pairs in parsed.
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+ external_feats/ - List of all residue-level features generated using external software packages.
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+ pairs/ - Dill files of individual pairs listed in complexes.
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+ parsed/ - All DB5 structures processed to pickled dataframes.
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+
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+ raw/ - All pre-aligned and cleaned DB5 structures, organized into directories
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+ with individual files for ligand-unbound, ligand-bound, receptor-unbound,
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+ receptor-bound.
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