nico8771/moses_test_scaffolds_defog
nico8771/moses_test_scaffolds_defog — MOSES (test_scaffolds) via DeFoG pipeline Produced by DeFoG's exact moses_dataset.py process + filter_dataset=True (build_molecule_with_partial_charges -> mol2smiles, single-fragment check), symbol-only over 8 atom types with aromatic bonds, no explicit H. Molecules whose graph fails to rebuild to a valid single-fragment SMILES (~10.5%, all pyrrole/imidazole [nH] kekulize failures) are dropped — so this is the DeFoG filtered survivor set.… See the full description on the dataset page: https://huggingface.co/datasets/nico8771/moses_test_scaffolds_defog.
nico8771/mosestestscaffoldsdefog — MOSES (testscaffolds) via DeFoG pipeline
Produced by DeFoG's exact `moses_dataset.py` process + `filter_dataset=True` (build_molecule_with_partial_charges -> mol2smiles, single-fragment check), symbol-only over 8 atom types with aromatic bonds, no explicit H. Molecules whose graph fails to rebuild to a valid single-fragment SMILES (~10.5%, all pyrrole/imidazole [nH] kekulize failures) are dropped — so this is the DeFoG filtered survivor set. Targets (logP, qed, SAS) RDKit-recomputed for schema parity with nico8771/moses_test_scaffolds_ours.
Kept: 156,176 / 176,225 = 88.62%.