Python Macros for Molecular Docking Simulation

  • Tech Stack: Yasara, Python

Developed python macros to perform molecular docking simulations, using the lincesed software called Yasara. I built these scripts to turn the process of molecular docking in Yasara easier.

Tested each of the macros, using the package Yapycon to connect the user interface of Yasara software. Taking the position from a specific ligand from a cavity to another and I also have tested other macros to send the parameters for the docking simulation.