Abdulelah-Gani Model
Abdulelah-Gani FragmentationModel implementation.
Import and use with:
from ugropy import abdulelah_gani
# Get groups from molecule's name
tol = abdulelah_gani.get_groups("toluene")
print(tol.critical_temperature)
print(tol.primary.subgroups)
print(tol.secondary.subgroups)
print(tol.tertiary.subgroups)
# Get groups from molecule's SMILES
eth = abdulelah_gani.get_groups("CCO", "smiles")
print(eth.critical_pressure)