autobio/zymedb-reaction30-splits-v1

ZymeDB reaction-cluster split (version 1) Methods We reused the release's rxn_cluster_30 assignments: upstream DRFP fingerprints clustered by RDKit Butina using Tanimoto similarity threshold 0.3 (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-reaction30-splits-v1.

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