Building Unit Extractor for Metal–Organic Frameworks

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.