Tutorial

• The Groups class
  • Basic usage: getting subgroups
  • Estimating thermophysical properties
  • Obtaining multiple solutions
  • Visualizing your results
• Gibbs Models
  • Warning
  • UNIFAC
  • PSRK
  • Dortmund (modified UNIFAC)
• Properties estimators
  • Joback model
  • Abdulelah-Gani model
• Filtering multiple solutions
  • FragmentationModel class filters
    • Filter: Mostly polyatomic
    • Filter: Mostly polarity
  • GibbsModel class filters
    • Filter: Polarity contribution (recommended)
    • Filter: Bigger polyatomics
• Failing fragmentations
• Ugropy writers
  • Clapeyron
  • Thermo
  • yaeos (Python API)
  • yaeos (Fortran API)
• Ugropy power users
  • Non-optimal solutions
  • Changing the default ILP solver
  • Understanding model instances and their configuration
  • Changing the behavior of an existing model
  • Understanding which fragment is not being detected
  • User defined fragmentation models
  • SMARTS tutorial
    • The basics
    • Logical operators, ring constraints, and aromaticity
    • More complex logical patterns and recursive SMARTS
    • Link-nodes