#!/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)


class LabelRingSize(oedepict.OEDisplayAtomPropBase):
    def __init__(self, maxringsize):
        self.maxringsize = maxringsize
        oedepict.OEDisplayAtomPropBase.__init__(self)

    def __call__(self, atom):
        if not atom.IsInRing():
            return ""
        rings = []
        for ringsize in range(3, self.maxringsize):
            if oechem.OEAtomIsInRingSize(atom, ringsize):
                rings.append(ringsize)
        if len(rings) == 0:
            return ""
        return "(" + ",".join([str(r) for r in rings]) + ")"

    def CreateCopy(self):
        return LabelRingSize(self.maxringsize).__disown__()


scale = oedepict.OEScale_AutoScale
opts = oedepict.OE2DMolDisplayOptions(width, height, scale)
opts.SetAtomColorStyle(oedepict.OEAtomColorStyle_WhiteMonochrome)
opts.SetAtomPropertyFunctor(LabelRingSize(maxringsize=10))

disp = oedepict.OE2DMolDisplay(mol, opts)
oedepict.OERenderMolecule(image, disp)
oedepict.OEWriteImage("depict-ringsize.png", image)