Each row is a molecule as canonical SMILES plus RDKit-recomputed targets. Keep-all and
representation-agnostic: load with aromatic=True (5-class aromatic) or False
(4-class kekulized) — the flag only changes the featurized bond tensor, so this one dataset
serves both. GuacaMol (ChEMBL-24-derived) has formal charges; molecules are featurized
element-only over 12 atom types (charges recovered at decode via the partial-charge… See the full description on the dataset page:
https://huggingface.co/datasets/nico8771/guacamol_valid.
