Fapswitch

Fapswitch is a program to systematically functionalise structures.

In the field of nanoporous materials, many applications, such as gas capture and storage require structures with specific pore shapes and chemistries. In several cases, simple functional group modification has resulted in massive improvements in the performance of framework materials. By systematically exchanging functional groups in known materials we can generate vast numbers of hypothetical materials to test for improved performance.

In a typical use-case we would take the structure of a know material and use fapswitch to generate an array of functional derivatives for screening.