#!/usr/bin/env python
# coding: utf-8

# In[1]:


from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import Draw
from psikit import Sapt

w1 = Chem.MolFromMolFile('water1.mol', removeHs=False)
w2 = Chem.MolFromMolFile('water2.mol', removeHs=False)
Draw.MolsToGridImage([w1,w2])


# In[2]:


sapt = Sapt()


# In[3]:


sapt.monomer1_from_molfile('water1.mol')
sapt.monomer2_from_molfile('water2.mol')
sapt.make_dimer()


# In[4]:


res = sapt.run_sapt()


# In[5]:


print(res)


# In[ ]: