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  • DENOPTIM Tutorials
  • Getting Started
  • The Graphical User Interface (GUI)
  • Tutorial 1.0: Molecular Fragments
  • Tutorial 1.1: Graph Representation
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GeezerVison is showing denoptim-project.github.io — DENOPTIM Tutorials — DENOPTIM Tutorials documentation

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
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