Reconnected InChI-to-IUPAC Dataset for Metal-Containing Compounds
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下载链接：
https://doi.org/10.7910/DVN/KDDCKZ
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资源简介：
This dataset contains paired standard InChI, reconnected InChI, and IUPAC systematic names for metal-containing compounds to support InChI-to-IUPAC translation research. Records include category labels and metal annotations (category, has_metal, primary_metal) and derived length fields (standard_inchi_len, reconnected_inchi_len, iupac_len). The dataset was cleaned by removing invalid/placeholder names, enforcing InChI format checks, applying length constraints, normalizing whitespace, and deduplicating records based on unique structure–name pairs.
创建时间：
2026-02-23
