#!/usr/bin/env python3
# (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.

from openeye import oechem
from openeye import oedepict

mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "CC(=O)C1CC2CC(C1C2)Cc3ccc4c(c3)cc[nH]4")
oedepict.OEPrepareDepiction(mol)

width, height = 400, 300
image = oedepict.OEImage(width, height)
opts = oedepict.OE2DMolDisplayOptions(width, height, oedepict.OEScale_AutoScale)
opts.SetAtomColorStyle(oedepict.OEAtomColorStyle_WhiteMonochrome)

nrrings, ringlist = oechem.OEDetermineAromaticRingSystems(mol)

disp = oedepict.OE2DMolDisplay(mol, opts)

highlight = oedepict.OEHighlightByLasso(oechem.OEBlack)
highlight.SetConsiderAtomLabelBoundingBox(True)

ringpred = oechem.OEPartPredAtom(ringlist)
for ringidx, color in zip(range(1, nrrings + 1), oechem.OEGetVividColors()):
    ringpred.SelectPart(ringidx)
    ringset = oechem.OEAtomBondSet(mol.GetAtoms(ringpred))
    highlight.SetColor(color)
    oedepict.OEAddHighlighting(disp, highlight, ringset)

oedepict.OERenderMolecule(image, disp)
oedepict.OEWriteImage("depict-aromringsystem.png", image)