Dataset · Hugging Face
sagawa/ZINC-canonicalized
dataset description We downloaded ZINC dataset from here and canonicalized it. We used the following function to canonicalize the data and removed some SMILES that cannot be read by RDKit. from rdkit import Chem def canonicalize(mol): mol = Chem.MolToSmiles(Chem.MolFromSmiles(mol),True) return mol We randomly split the preprocessed data into train and validation. The ratio is 9 : 1.
| Author / organization | sagawa |
|---|---|
| License (as declared) | apache-2.0 |
| Downloads | 296 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 3 September 2022 |
| Last updated at source | 4 September 2022 |
Popularity, last 3 days
296 now (-15 since 2026-10-16). Counts as reported by the source, snapshotted daily by Silytics.
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