ugropy is a Python library to obtain subgroups from different thermodynamic group contribution models using both the name or the SMILES representation of a molecule. If the name is given, the library uses the PubChemPy library to obtain the SMILES representation from PubChem. In both cases, ugropy uses the RDKit library to search the functional groups in the molecule.

ugropy is tested for Python 3.10, 3.11, 3.12, 3.13 and 3.14 on Linux, Windows and Mac OS.

User documentation

• Getting started
  • Installation
  • Citing ugropy
  • About the algorithm

• 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

• Tests book

• References

API documentation

• constants
• Groups
• Models
• Writers
• Core

Indices and tables

• Index

• Module Index

• Search Page