In [1]:
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import Draw
from psikit import Sapt

p1 = Chem.MolFromMolFile('phenol1.mol', removeHs=False)
p2 = Chem.MolFromMolFile('phenol2.mol', removeHs=False)
Draw.MolsToGridImage([p1,p2])
Out[1]:
In [2]:
sapt = Sapt()
In [3]:
sapt.monomer1_from_molfile('phenol1.mol')
sapt.monomer2_from_molfile('phenol2.mol')
sapt.make_dimer()
In [4]:
res = sapt.run_fisapt()
done
In [5]:
print(res)
-0.011385703499910926
In [ ]: