Datasets:
| { | |
| "READY": true, | |
| "name": "ESOL", | |
| "task": "regression", | |
| "cat_idx": [], | |
| "num_samples": 1128, | |
| "num_features": 1563, | |
| "description": "Water solubility data for common organic small molecules. Target: normalized log solubility (measured log solubility in mols per litre, z-scored with the training-split mean and SD, stored as target_mean / target_std). Features: Morgan fingerprints (radius=2). Split: balanced scaffold split 70/15/15 (chemprop scaffold_balanced, seed 42: scaffold sets larger than half the validation or test size are placed first, the remaining sets follow in random order, filling train, then validation, then test).", | |
| "source": "MoleculeNet (https://moleculenet.org) \u2014 loaded via DeepChem.", | |
| "label": "Drug Discovery", | |
| "sub_labels": [ | |
| "Physical Chemistry", | |
| "Fingerprint" | |
| ] | |
| } |