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.本上传包包含两个数据集，用于开发和评估感知立体化学的分子比对流程（stereochemistry aware molecular comparison pipeline）。第一个数据集（benchmarking_data）由按四种预设立体化学关系类别分组的molfile结构（molfile structures）组成，该数据集被用于基准测试并验证本流程内关系分配的准确性。第二个数据集（stereomapper_structures）则包含用于该流程大规模测试的分子结构集合。两个数据集均以压缩归档文件的形式提供。