Molecular Structure Datasets for Benchmarking Stereochemical Relationship Assignment

This upload contains two datasets used for developing and evaluating a stereochemistry aware molecular comparison pipeline. The first dataset (benchmarking_data) comprises molfile structures grouped into four predefined stereochemical relationship classes. These data were used to benchmark and verify the accuracy of relationship assignment within the workflow. The second dataset (stereomapper_structures) contains the collection of molecular structures used for large scale testing of the pipeline. Both datasets are provided as compressed archives.