The Interoperability Test Bed is a service offered by the European Commission’s DIGIT for the conformance testing of IT systems. It approaches conformance testing by means of scenario-based test cases ...
We benchmark on the community-standard Dalke NN dataset (1,000 high-similarity ChEMBL pairs) — the same dataset widely used by RDKit, CDK, and the academic MCS literature. Identical SMILES input, same ...