#!/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.

from openeye import oechem

# @ <SNIPPET>
qmol = oechem.OEQMol()
oechem.OESmilesToMol(qmol, "c1cnccc1")
qmol.BuildExpressions(oechem.OEExprOpts_DefaultAtoms, oechem.OEExprOpts_DefaultBonds)

qscreen = oechem.OESubSearchScreen()
if not oechem.OEMakeSubSearchQueryScreen(qscreen, qmol, oechem.OESubSearchScreenType_Molecule):
    print("query Molecule screen cannot be generated")

tmol = oechem.OEGraphMol()
oechem.OESmilesToMol(tmol, "c1ccc2c(c1)cccn2")

tscreen = oechem.OESubSearchScreen()
if not oechem.OEMakeSubSearchTargetScreen(tscreen, tmol, oechem.OESubSearchScreenType_Molecule):
    print("target Molecule screen cannot be generated")
# @ </SNIPPET>

if oechem.OEScreen(qscreen, tscreen):
    print("screen match")
else:
    print("no match")
