UNIFAC

Classic Liquid Vapor UNIFAC FragmentationModel implementation.

Import and use the UNIFAC FragmentationModel with:

from ugropy import unifac

# Get groups from molecule's name
tol = unifac.get_groups("toluene")

print(tol.subgroups)

# Get groups from molecule's SMILES
eth = unifac.get_groups("CCO", "smiles")

print(eth.subgroups)
unifac

Classic LV-UNIFAC FragmentationModel [1, 4, 5, 6, 7, 8, 9]

Type:

GibbsModel