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:
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 |
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Installation
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
Gallery of examples
Link to examples here with raw Pluto notebooks here.
Citing
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}
}
Contributing
We encourage feature requests and feedback on GitHub.