Outline
DOI: 10.1039/d6dd00394j ISSN: 2635-098X
Graph neural network-assisted expansion of an experimental structural database of organic macrocycles and cages
Zhirui Lai, Siyuan Yang, Lifeng Ding, Ming LiuWe developed a GNN-based workflow to identify macrocycles and cages across the Cambridge Structural Database. This approach expanded the former Macrocycles and Cages Database to 26 860 entries, including 12 257 items missed by rule-based searches.
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