PoreMatMod.jl is a Julia package for (i) subgraph matching and (ii) modifying crystal structures such as metal-organic frameworks (MOFs).

Functioning as a "find-and-replace" tool on atomistic crystal structure models of porous materials, PoreMatMod.jl is useful for:

🔨 subgraph matching to filter databases of crystal structures

🔨 constructing hypothetical crystal structure models of functionalized structures

🔨 introducing defects into crystal structures

🔨 repairing artifacts of X-ray structure determination, such as missing hydrogen atoms, disorder, and guest molecules

N.b. while PoreMatMod.jl was developed for MOFs and other porous crystalline materials, its find-and-replace operations can be applied to discrete, molecular structures as well by assigning an arbitrary unit cell.

Documentation	Build Status	Test Coverage

PoreMatMod.jl is a registered Julia package and can be installed by entering the following line in the Julia REPL when in package mode (type ] to enter package mode):

pkg> add PoreMatMod

Link to examples here with raw Pluto notebooks here.

If you found PoreMatMod.jl useful, please cite our paper in J. Chem. Inf. Model. (ACS Editors' Choice) here [preprint here]. 👇

@article{Henle2022,
  doi = {10.1021/acs.jcim.1c01219},
  url = {https://doi.org/10.1021/acs.jcim.1c01219},
  year = {2022},
  month = jan,
  publisher = {American Chemical Society ({ACS})},
  volume = {62},
  number = {3},
  pages = {423--432},
  author = {E. Adrian Henle and Nickolas Gantzler and Praveen K. Thallapally and Xiaoli Z. Fern and Cory M. Simon},
  title = {{PoreMatMod}.jl: Julia Package for in Silico Postsynthetic Modification of Crystal Structure Models},
  journal = {Journal of Chemical Information and Modeling}
}

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