Data mining the Cambridge Structural Database for hydrate–anhydrate pairs with SMILES strings
Data mining the Cambridge Structural Database for hydrate–anhydrate pairs with SMILES strings
复制标题
使用 SMILES 字符串对剑桥结构数据库中的水合物-无水合物对进行数据挖掘
DOI：
10.1039/d0ce00273a
复制
发表时间：
2020
期刊：
影响因子：
3.1
通讯作者：
J. Swift
中科院分区：
文献类型：
--
作者：
J. E. Werner;J. Swift
许多有机分子可以水合或无水的形式结晶。预测水合物的形成及其相对于无水替代相的相对稳定性是一项重大挑战。在这里，我们使用剑桥结构数据库(CSD)和数据信息学来识别和分析水合物-非水合物结构对。开发了一种基于简化分子输入行输入字符串匹配的搜索方法，并通过CSD的Python应用编程接口实现了该方法。在不含金属离子的>；23 000分子水合物中，∼1400被发现至少有一种相应的无水形式，在CSD中产生了2000多个独特的对。在水化学计量中，含有和不含有非水合物的水合物显示出相似的分布。对水合物和非水合物的晶格对称性和堆积分数进行了比较。具有一个有机组分和多个有机组分的结构对显示出一些细微的差异。该方法的细节和局限性被概述，可以鼓励和指导其他类型的CSD搜索使用微笑。
Many organic molecules can crystallize in either hydrated or anhydrous forms. Predicting the formation of hydrates and their relative stability with respect to water-free alternative phases are significant challenges. Here we use the Cambridge Structural Database (CSD) and data informatics to identify and analyze hydrate–anhydrate structure pairs. A search method was developed based on Simplified Molecular-Input Line-Entry strings (SMILES) matching and implemented through the CSD Python Application Programming Interface. Of the >23 000 molecular hydrates containing no metal ions, ∼1400 were found to have at least one corresponding anhydrous form, yielding just over 2000 unique pairs in the CSD. Hydrates with and without a reported anhydrate showed a similar distribution in their water stoichiometries. Lattice symmetry and packing fraction comparisons are reported for the paired hydrates and anhydrates. Structure pairs with one organic component and multiple organic components showed some subtle differences. The details and limitations of the method are outlined in a way that can encourage and guide other types of CSD searches using SMILES.