ProtGlycanDock/ProtGlycanDock-Minimal

ProtGlycanDock Dataset – Minimal Version

NOTE: This is the minimal version of ProtGlycanDock, uploaded for the NeurIPS 2026 Datasets and Benchmarks Track due to the < 4 GB size requirement. It contains only the mmCIF structural files and the metadata tables needed to define splits and case information.
The full dataset (including PDB structures, JSON inputs, and reconstruction scripts) is available in the accompanying complete repository (https://huggingface.co/datasets/ProtGlycanDock/ProtGlycanDock).

ProtGlycanDock is a curated protein–glycan docking dataset. This minimal release includes the mmCIF files for all 1,781 protein–glycan complexes, along with split assignments and case-level metadata.

Subset	Split label	Cases	Purpose
Train	train	1374	Training set used for model fitting.
Validation	valid	125	Validation set for model selection.
Protein-holdout test	test	148	Evaluation set constructed from held-out protein clusters.
Glycan-holdout test	glycan_holdout_test	134	Evaluation set constructed from held-out glycans.

NOTE: JSON input files and processed PDB structures are only available in the full dataset release.

Repository Layout

The repository is organized as follows:

data/
  mmcif/
    {PDB_ID}.cif          		# mmCIF file for each complex

metadata/
  dataset_file_manifest.csv		# File manifest for the full dataset (for reference)
  splits/
      train.csv
      valid.csv
      protein_holdout_test.csv
      glycan_holdout_test.csv