from rdkit.Chem import rdMolTransforms
from rdkit.Chem.Draw import IPythonConsole
from psikit import Psikit
from IPython.display import Image, display_png
pk = Psikit()
smi = 'CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1' # Sildenafil
pk.read_from_smiles(smi)
pk.mol
pk.energy(basis_sets="scf/sto-3g") # It is better to optimize although it is single point calculation due to time
-1850.9895916913435
pk.save_frontier()
display_png(Image("SIL_HOMO.png"))
display_png(Image("SIL_LUMO.png"))