MOFDecomposition

1. Place the CIF files into the "Inputcifs" folder.
2. Run the MOFdecompose.py script.
3. Collect the building blocks from the "BUoutput" folder.

Note: There are two different output file types: .xyz and .cif. The .xyz file contains the final building blocks, whereas the .cif file may provide more detailed structural information. Therefore, please first attempt to fetch the structure from the .xyz file. If it is empty, then utilize the .cif file.

Additionally, if possible, please collect all the MOFs in the "Failcifs" folder and send them to Jerry to aid in improving the algorithm.

References & citing

This package utilizes functions from MolSimplify and mBUD. Please cite the following references:

1. Halder, Prosun, Prerna, and Jayant K. Singh. "Building unit extractor for metal-organic frameworks." Journal of Chemical Information and Modeling 61.12 (2021): 5827-5840.
2. Ioannidis, Efthymios I., Terry ZH Gani, and Heather J. Kulik. "molSimplify: A toolkit for automating discovery in inorganic chemistry." (2016): 2106-2117.
3. Nandy, Aditya, et al. "Strategies and software for machine learning accelerated discovery in transition metal chemistry." Industrial & Engineering Chemistry Research 57.42 (2018): 13973-13986.