MOFUN

MOFUN is a Python package that can find and replace patterns in a molecular structure, across periodic boundaries.

Installation

Requires Python > 3.8.

pip install mofun

Examples

mofun {input-structure} {output-structure} -f {find-pattern} -r {replace-pattern}

See Documentation

Citation:

This software is described in an upcomining paper, which will be listed here once it is published.

The exact version of the software desribed in the paper is here: