DENOPTIM Tutorials

Contents:

• Getting Started
  • Step 1: Get a Command line
  • Step 2: Install Conda
  • Step 3: Create DENOPTIM Environment
  • Step 4: Download Datasets
• The Graphical User Interface (GUI)
  • Launch the GUI
  • What’s in the GUI
  • Open Files in the GUI
• Tutorial 1.0: Molecular Fragments
  • Visualize Molecular Fragments
  • Make Fragments in the GUI
  • Run Fragmenter Jobs from Command Line
• Tutorial 1.1: Graph Representation
  • Visualize a DENOPTIM Graph
  • Convert standard molecular representations to DENOPTIM Graphs
  • Build a DENOPTIM Graph
• Tutorial 1.2: Building Transition Metal Complexes from Fragments
  • Create a Space of Building Blocks (Fragment Space)
  • Explore the Space of Building Blocks
• Tutorial 2.0: Evolutionary Design of trans-Pt(X)(X’)(L)(CO)
  • Introduction
  • Instructions
• Tutorial 3.0: Evolutionary Design of κ³-Chelator for Pt(CO)
  • Introduction
  • Instructions