autobio/zymedb-reaction50-splits-v1
ZymeDB reaction-cluster split (version 1) Methods We reused the release's rxn_cluster_50 assignments: upstream DRFP fingerprints clustered by RDKit Butina using Tanimoto similarity threshold 0.5 (distance cutoff 1 minus similarity, reordering enabled). We did not recompute fingerprints or clusters. Butina cluster separation is not a guarantee that every cross-split reaction pair is below the similarity threshold. Rows missing release IDs, sequence/reaction strings… See the full description on the dataset page: https://huggingface.co/datasets/autobio/zymedb-reaction50-splits-v1.
| Author / organization | autobio |
|---|---|
| Downloads | 0 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 22 October 2026 |
| Last updated at source | 22 October 2026 |
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- 22 Oct 2026 Description: none → ZymeDB reaction-cluster split (version 1) Methods We reused the release's rxn_cluster_50 assignments: upstream DRFP fingerprints clustered by RDKit Butina using Tanimoto similarity threshold 0.5 (distance cutoff 1 minus similarity, reorderi
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