#!/usr/bin/env python
# (C) 2017 OpenEye Scientific Software Inc. All rights reserved.
#
# TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
# provided to current licensees or subscribers of OpenEye products or
# SaaS offerings (each a "Customer").
# Customer is hereby permitted to use, copy, and modify the Sample Code,
# subject to these terms. OpenEye claims no rights to Customer's
# modifications. Modification of Sample Code is at Customer's sole and
# exclusive risk. Sample Code may require Customer to have a then
# current license or subscription to the applicable OpenEye offering.
# THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
# EXPRESS OR IMPLIED.  OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
# NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
# PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall OpenEye be
# liable for any damages or liability in connection with the Sample Code
# or its use.

# @ <SNIPPET>
from __future__ import print_function
from openeye import oechem

# @ <SNIPPET-OESHORTESTPATH>
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "c1ccc2c(c1)cccn2")

atomA = mol.GetAtom(oechem.OEHasAtomIdx(2))
atomB = mol.GetAtom(oechem.OEHasAtomIdx(8))

print("shortest path =", end=" ")
for atom in oechem.OEShortestPath(atomA, atomB):
    print(str(atom), end=" ")
print("\n")
# @ </SNIPPET-OESHORTESTPATH>

# @ <SNIPPET-OESHORTESTPATH-EXCLUDE>
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "c1ccc2c(c1)cccn2")

atomA = mol.GetAtom(oechem.OEHasAtomIdx(2))
atomB = mol.GetAtom(oechem.OEHasAtomIdx(8))

print("shortest path =", end=" ")
for atom in oechem.OEShortestPath(atomA, atomB, oechem.OEIsNitrogen()):
    print(str(atom), end=" ")
print("\n")
# @ </SNIPPET-OESHORTESTPATH-EXCLUDE>
# @ </SNIPPET>
