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米科:分子参数化和软件互操作性,用于对接和超越.

Diogo Santos-Martins1, Yiran He1, Jerome Eberhardt1

  • 1Department of Integrative Structural and Computational Biology, MB-112, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000, United States.

Journal of chemical information and modeling
|December 11, 2025
PubMed
概括

Meeko 是一个新的 Python 包,它简化了分子参数化,以实现精确的分子对接和动态. 它使用RDKit进行精确的化学描述,改善计算化学工作流程.

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