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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:
```text
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 |