#!/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

# @ <SNIPPET-DATA-ITER>
mol = oechem.OEGraphMol()
oechem.OEParseSmiles(mol, "C1CCCC(C(=O)O)C1")
activitytag = oechem.OEGetTag("activity")
mol.AddData(activitytag, "antiarthritic")
mol.AddData(activitytag, "antiinflammatory")
mol.SetData("weight", oechem.OECalculateMolecularWeight(mol))

for gdata in mol.GetDataIter():
    print(oechem.OEGetTag(gdata.GetTag()), gdata.GetData())
# @ </SNIPPET-DATA-ITER>

# @ <SNIPPET-DATA-ITER-WITH-TAG>
for gdata in mol.GetDataIter(oechem.OEGetTag("activity")):
    print(oechem.OEGetTag(gdata.GetTag()), gdata.GetData())
# @ </SNIPPET-DATA-ITER-WITH-TAG>
# @ </SNIPPET>
