| --- |
| 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 |
