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--- |
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language: [] |
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pretty_name: ZINC-12K |
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config_name: zinc-12k |
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dataset_size: 12000 |
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size_categories: 10K<n<100K |
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license: other |
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license_link: https://zinc15.docking.org/usage/ |
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tags: |
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- graphs |
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- molecules |
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- chemistry |
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- parquet |
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task_categories: |
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- graph-regression |
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homepage: https://zinc15.docking.org/ |
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--- |
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# zinc-12k |
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ZINC molecular graphs with categorical atom/bond encodings for regression of constrained solubility targets. This is a smaller subset of the ZINC dataset for faster experimentation and prototyping. |
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**License:** ZINC 15 terms of use (public domain molecules, cite ZINC) |
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## Splits |
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| Split | Rows | File | Size (MB) | |
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| --- | ---: | --- | ---: | |
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| train | 10,000 | `train.parquet` | ~0.83 | |
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| validation | 1,000 | `val.parquet` | ~0.08 | |
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| test | 1,000 | `test.parquet` | ~0.08 | |
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## Features |
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- **mol_id**: int64 unique identifier per molecule |
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- **x**: list[int64], shape (num_nodes,), atomic type categorical index |
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- **edge_index**: int64[2, num_edges], COO adjacency |
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- **edge_attr**: list[int64], shape (num_edges,), bond type categorical index |
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- **num_nodes**: int64 number of atoms |
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- **y**: float32 graph-level target (constrained solubility) |
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## Citation |
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``` |
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@article{irwin2012zinc, |
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title={ZINC: A Free Tool to Discover Chemistry for Biology}, |
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author={Irwin, John J and Sterling, Teague and Mysinger, Michael M and Bolstad, Erik S and Coleman, Ryan G}, |
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journal={Journal of Chemical Information and Modeling}, |
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volume={52}, |
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number={7}, |
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pages={1757--1768}, |
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year={2012}, |
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publisher={American Chemical Society} |
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} |
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``` |
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