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molli:用于组合小分子库生成,操纵和特征提取的通用Python工具包

Alexander S Shved1, Blake E Ocampo1, Elena S Burlova1

  • 1Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.

Journal of chemical information and modeling
|October 23, 2024
PubMed
概括

我们开发了"molli",这是一个用于管理大型in silico分子库的Python工具包. 这个化学信息学模块简化了2D结构的3D库的创建和分析,帮助化学研究.

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