Abdulelah-Gani Tertiary Model
AbdulelahGani Tertiary Structures FragmentationModel implementation.
Import and use the AbdulelahGani Tertiary Structures FragmentationModel with:
from ugropy import abdulelah_gani_t
# Get groups from molecule's name
tol = abdulelah_gani_t.get_groups("toluene")
print(tol.subgroups)
# Get groups from molecule's SMILES
eth = abdulelah_gani_t.get_groups("CCO", "smiles")
print(eth.subgroups)