遇见数据集

Dataset: CSP-generated crystal structures of chlorpropamide

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DataCite Commons2023-08-16 更新2025-04-17 收录
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Dataset in support of the journal article 'Pushing technique boundaries to probe conformational polymorphism' to be published in Crystal Growth and Design This dataset contains: Crystal structures of the flexible drug molecule chlorpropamide, generated using computational crystal structure prediction methods designed for flexible molecular species. Set contains both the intermediate, less-accurately-ranked structures and the smaller, final population set of structures optimised using density functional theory (DFT).

创建时间:
2023-08-16
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