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README.zinc-250k.md

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+---
+language: []
+pretty_name: ZINC-250K
+config_name: zinc-250k
+dataset_size: 20766522
+size_categories: 100K<n<1M
+license: other
+license_link: https://zinc15.docking.org/usage/
+tags:
+  - graphs
+  - molecules
+  - chemistry
+  - parquet
+  - torch-geometric
+task_categories:
+  - graph-regression
+homepage: https://zinc15.docking.org/
+---
+
+# zinc-250k
+
+Large-scale ZINC molecular graphs with categorical atom/bond encodings for regression of constrained solubility targets.
+
+**License:** ZINC 15 terms of use (public domain molecules, cite ZINC)
+
+## Splits
+
+| Split | Rows | File | Size (MB) |
+| --- | ---: | --- | ---: |
+| train | 220,011 | `train.parquet` | 18.30 |
+| validation | 24,445 | `val.parquet` | 2.04 |
+| test | 5,000 | `test.parquet` | 0.42 |
+
+## Features
+
+- **mol_id**: int64 unique identifier per molecule
+- **x**: list[int64], shape (num_nodes,), atomic type categorical index
+- **edge_index**: int64[2, num_edges], COO adjacency
+- **edge_attr**: list[int64], shape (num_edges,), bond type categorical index
+- **num_nodes**: int64 number of atoms
+- **y**: float32 graph-level target (constrained solubility)
+
+## Citation
+
+```
+@article{irwin2012zinc,
+  title={ZINC: A Free Tool to Discover Chemistry for Biology},
+  author={Irwin, John J and Sterling, Teague and Mysinger, Michael M and Bolstad, Erik S and Coleman, Ryan G},
+  journal={Journal of Chemical Information and Modeling},
+  volume={52},
+  number={7},
+  pages={1757--1768},
+  year={2012},
+  publisher={American Chemical Society}
+}
+```