ChemML Wrapper Tutorial

ChemML Wrapper

• Input File Manual
  • Input File Overview
  • Specific Characters
  • General Rules
• Input File GUI
• Generate Morgan fingerprints from SMILES codes
• Pyscript Usage
• Build a simple ML model
• Genetic Algorithm GUI tutorial
  • evaluate
  • error_metric
  • single_obj
  • space
  • test_hyperparameters