MonarchInit/C3PO

CHEBI Chemical Classification Program Ontology (C3PO) Benchmark Name: C3PO-v237 A benchmark for chemical classification, derived from v237 of the CHEBI ontology. The benchmark consists of 177,875 Structures, each represented by a SMILES string 1364 Classes, each of which classify (directly or indirectly) between 25 and 5000 Structures The CHEBI smiles property (obo:chebi/smiles) is used to derive structures. Only SMILES strings that lacked a * wildcard are used. If multiple… See the full description on the dataset page: https://huggingface.co/datasets/MonarchInit/C3PO.