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从晶体学数据中导出化学实体的工作流程,并将其应用于晶体学开放数据库

Antanas Vaitkus1, Andrius Merkys2, Thomas Sander3

  • 1Section of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius, LT-10257, Lithuania. antanas.vaitkus@bti.vu.lt.

Journal of cheminformatics
|December 20, 2023
PubMed
概括

这项研究引入了一个自动管道,从X射线晶体学数据中提取化学性质,从晶体学开放数据库 (COD) 中创建一个有价值的化学实体目录. 这增强了科学研究的结构信息.

关键词:
化学结构分配 化学结构分配晶体学开放数据库 开放数据库分子感知分子感知这是一个PubChem的产品.

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