DENOPTIM Workshop 2022

Contents:

• Installation
  • Command line
  • Install Conda
  • Create DENOPTIM Environment
• Download Datasets
• Exercise 1.0: Building Transition Metal Complexes from Fragments
  • Create a Space of Building Blocks (Fragment Space)
  • Explore the fragment space
  • Discussion
  • Go Beyond Classical Chemistry
• Exercise 2.0: Evolutionary Design of trans-Pt(X)(X’)(L)(CO)
  • Introduction
  • Instructions
  • Discussion
• Exercise 3.0: Evolutionary Design of κ³-Chelator for Pt(CO)
  • Introduction
  • Instructions
  • Discussion