Functional group switching procedure targeted at hypothetical MOF generation from high symmetry cif files.
The purpose of the code is to take highly symmetric structures from cif files and modify the functional groups to produce structures for high throughput screening.
A manuscript is in prepartion for the method, however the application of functional group modification of MOFs is well demonstrated in the paper: Materials design by evolutionary optimization of functional groups in metal-organic frameworks Sean P. Collins, Thomas D. Daff, Sarah S. Piotrkowski, Tom K. Woo, Science Advances, 23 November 2016, E1600954, https://dx.doi.org/10.1126/sciadv.1600954.
A demo is available at https://fapswitch.herokuapp.com/.
This code was produced for the Woo Lab http://titan.chem.uottawa.ca/. For develpoment updates and applications please contact a member of the lab. This version of the code in this repository is no longer actively maintained.
Documentation is available at http://fapswitch.readthedocs.io/
Documentation is also included with the source code under the doc/
subdirectory and can be built manually with Sphinx.
cd doc/ make html firefox _build/html/index.html
The documentation includes details on prerequisites, installation and running the code.