Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India.
Prescience Insilico Private Limited, Old Madras Road, Bangalore 560049, India.
J Chem Inf Model. 2021 Dec 27;61(12):5827-5840. doi: 10.1021/acs.jcim.1c00547. Epub 2021 Nov 18.
Metal-organic frameworks (MOFs) have relevance in extensive applications such as gas adsorption, separation, and energy storage. The tunability demonstrated by MOFs has encouraged research on MOF database generation via distinct methodologies. One of the crucial stages of these procedures is pre-processing, which often includes extraction of the building units (BUs). The process of BU extraction is intricate, and it is further amplified with the presence of solvent molecules/ions in the structure. This work presents MOF BU developer (mBUD), a platform to deconstruct the BUs, such as metal nodes, organic linkers, and functional groups of the MOF structure. The deconstruction algorithm has been assessed on the MOF structures of the CoRE MOF 2019 database. A total of 2,580 BUs have been extracted and provided as a database. This platform has been utilized to create a ready-to-use database of unique BUs deconstructed from the CoRE MOF database. We have also provided the web version of mBUD that can be easily used to extract BUs. These BUs can be employed to develop hypothetical MOF structures. It is envisaged that the BU database built with the deconstruction platform will aid the design of novel application-specific MOFs.
金属-有机骨架（MOFs）在气体吸附、分离和能量存储等广泛应用中具有重要意义。MOFs 的可调节性鼓励了通过不同方法生成 MOF 数据库的研究。这些程序的关键阶段之一是预处理，预处理通常包括提取构建单元（BU）。BU 提取过程很复杂，在结构中存在溶剂分子/离子时，这个过程会进一步放大。这项工作提出了 MOF BU 开发人员（mBUD），这是一个用于解构 MOF 结构的平台，例如金属节点、有机连接体和功能基团。解构算法已经在 CoRE MOF 2019 数据库的 MOF 结构上进行了评估。已经提取了总共 2580 个 BU，并提供了一个数据库。该平台已被用于从 CoRE MOF 数据库中创建一个可直接使用的独特 BU 解构的即用型数据库。我们还提供了 mBUD 的网络版本，可方便地用于提取 BU。这些 BU 可以用于开发假设的 MOF 结构。预计使用解构平台构建的 BU 数据库将有助于设计新型特定应用的 MOFs。
