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

# コマンドライン上で
# 
# $ pip install -i https://pypi.anaconda.org/OpenEye/simple OpenEye-toolkits
# 
# $ oecheminfo.py

# In[1]:


from openeye.oechem import *


# In[4]:


mol = OEGraphMol()


# In[5]:


OESmilesToMol(mol, "c1ccccc1")


# In[8]:


if OESmilesToMol(mol, "c1ccccc1"):
    # do something interesting with mol
    pass
else:
    print ("SMILES string was invalid!")


# In[9]:


from __future__ import print_function
from openeye.oechem import *

mol = OEGraphMol()
if not OEParseSmiles(mol, "C1=CC=CC=C1"):
    print ("SMILES string was invalid!")

print("Number of aromatic atoms =", OECount(mol, OEIsAromaticAtom()))
OEAssignAromaticFlags(mol)
print("Number of aromatic atoms =", OECount(mol, OEIsAromaticAtom()))


# In[10]:


from __future__ import print_function
from openeye.oechem import *

mol = OEGraphMol()

OESmilesToMol(mol, "c1ccccc1")
print ("Number of benzene atoms:", mol.NumAtoms())

OESmilesToMol(mol, "c1ccccc1O")
print ("Number of phenol atoms:", mol.NumAtoms())


# In[11]:


from __future__ import print_function
from openeye.oechem import *

mol = OEGraphMol()
OESmilesToMol(mol, "C1=CC=CC=C1")

print ("Canonical isomeric SMILES is", OEMolToSmiles(mol))


# In[12]:


from __future__ import print_function
from openeye.oechem import *
import sys

for smi in sys.stdin:
    mol = OEGraphMol()
    smi = smi.strip()
    if OESmilesToMol(mol, smi):
        print (OEMolToSmiles(mol))
    else:
        OEThrow.Warning("%s is an invalid SMILES!" % smi)


# In[13]:


from __future__ import print_function
from openeye.oechem import *

mol = OEGraphMol()
OESmilesToMol(mol, "c1ccnc(c1)O")
print (OECreateInChI(mol))


# In[ ]: