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PoreMatMod.jl is a Julia package for chemical structure modification based on subgraph-search and point-cloud-alignment algorithms. The original purpose was generation of hypothetical MOFs, but use cases extend to various other molecular and atomistic contexts, several of which are exemplified in the documentation.

The code is designed to be simple to use, even by scientists with limited computational chemistry or programming experience:

using PoreMatMod
parent = Crystal("IRMOF-1.cif")
pattern = moiety("p-phenylene.xyz")
fragment = moiety("CF3-phenylene.xyz")
new_xtal = replace(parent, pattern => fragment)

There is also an in-browser GUI for those who don’t have time for any coding at all:

using PoreMatMod
PoreMatModGo()