nico8771/moses_test_scaffolds

nico8771/moses_test_scaffolds — cleaned MOSES (test_scaffolds split) Each row is a molecule as canonical SMILES plus RDKit-recomputed targets. MOSES is neutral by construction, so molecules are featurized over 7 atom types with no formal charges, and aromatic bonds are kept as their own class (no kekulization) so the model learns aromaticity directly. Source: official MOSES test_scaffolds.csv.gz (molecularsets/moses). Code: https://github.com/Nico-Conti/flow-matching-molecules… See the full description on the dataset page: https://huggingface.co/datasets/nico8771/moses_test_scaffolds.