#!/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 openeye import oechem

mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "C(O)(=O)c1cccc2c1[nH]c(C3CCCc4c3cccc4)c2")

nraromsystems, parts = oechem.OEDetermineAromaticRingSystems(mol)

print("Aliphatic atoms:", end=" ")
for atom in mol.GetAtoms():
    if parts[atom.GetIdx()] == 0:
        print(atom.GetIdx(), end=" ")
print()

print("Number of aromatic ring systems =", nraromsystems)

for ringidx in range(1, nraromsystems + 1):
    print(ringidx, ". aromatic ring system:", end=" ")
    for atom in mol.GetAtoms():
        if parts[atom.GetIdx()] == ringidx:
            print(atom.GetIdx(), end=" ")
    print()
# @ </SNIPPET>
