The code was created to solve a problem i encountered when writing my bachelor thesis. I was tasked to run a bunch of click reactions to synthesise potenital enzyme inhibitors. Since there are a large number of alkynes which can be used, I had no idea where to start. Instead of having to draw a bunch of molecules in ChemDraw, I now wrote this code which allows for creation of a library of molecules based on SMIRKS reactions.
The molecules can later be docked using SMINA, a fork of AutoDock Vina.