license: cc-by-4.0
language:
- en
pretty_name: ProtGlycanDock-Minimal
size_categories:
- 1K<n<10K
tags:
- biology
- protein
- glycan
- docking
- benchmark
configs:
- config_name: default
data_files:
- split: train
path: metadata/splits/train.csv
- split: valid
path: metadata/splits/valid.csv
- split: protein_holdout_test
path: metadata/splits/protein_holdout_test.csv
- split: glycan_holdout_test
path: metadata/splits/glycan_holdout_test.csv
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