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Updated: Jun 30, 2025

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RDCanon:用于在SMARTS查询中规范化令牌顺序的Python包

Babak A Mahjour1, Connor W Coley1

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Journal of chemical information and modeling
|March 15, 2024
PubMed
概括

本研究介绍了RDCanon,这是一个开源的Python包,用于标准化SMARTS查询. RDCanon确保了一致的查询表示,并优化了子结构匹配和回复合成分析的性能.

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