This dataset contains pairs of isomeric SMILES strings and their corresponding descriptions, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the description correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from PubChem (ChEBI source), and it provides valuable information for tasks involving chemical entity… See the full description on the dataset page:
https://huggingface.co/datasets/BASF-AI/PubChemSMILESIsoDescPC.
