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Datasets for generation tasks.
| Dataset | Purpose |
|---|---|
| ZINC [38, 39] | Commercially available compounds for virtual screening |
| ChEMBL [40] | A manually curated database of bioactive drug-like molecules |
| ChEMBL [41] | Named compounds from chemical patents |
| eMolecules | Purchasable molecules |
| Natural [42] | Natural product molecules |
| DrugBank | FDA-approved drugs, experimental drugs, drugs available worldwide |
