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README.md

@@ -1,3 +1,61 @@
----
-license: cc-by-4.0
----
+---
+license: cc-by-4.0
+language:
+- en
+pretty_name: ProtGlycanDock-Minimal
+size_categories:
+- 1K<n<10K
+tags:
+- biology
+- protein
+- glycan
+- docking
+- benchmark
+- neurips2026
+configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: splits/train.csv
+  - split: valid
+    path: splits/valid.csv
+  - split: test
+    path: splits/test.csv
+  - split: glycan_holdout_test
+    path: 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 split under the protein-holdout partition.          |
+| Validation              | `valid`               |   125 | Validation split from the same partition.                    |
+| Test                    | `test`                |   148 | In-distribution test split from the same partition.          |
+| Time-OOD glycan holdout | `glycan_holdout_test` |   134 | Out-of-distribution protein–glycan complexes for evaluation under glycan holdout. |
+
+**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
+  	test.csv
+  	glycan_holdout_test.csv