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# $Id: testSLN.py 997 2009-02-25 06:12:43Z glandrum $
#
# Copyright (c) 2008, Novartis Institutes for BioMedical Research Inc.
# All rights reserved.
#
# Redistribution and use in source and binary forms, with or without
# modification, are permitted provided that the following conditions are
# met:
#
# * Redistributions of source code must retain the above copyright
# notice, this list of conditions and the following disclaimer.
# * Redistributions in binary form must reproduce the above
# copyright notice, this list of conditions and the following
# disclaimer in the documentation and/or other materials provided
# with the distribution.
# * Neither the name of Novartis Institutes for BioMedical Research Inc.
# nor the names of its contributors may be used to endorse or promote
# products derived from this software without specific prior
# written permission.
#
# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
# A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
# OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
# SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
# LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
# DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
# THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
# (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
# OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
#
# Created by Greg Landrum, September 2006
#
from rdkit import Chem
from rdkit.Chem import rdSLNParse
from rdkit import Geometry
from rdkit import RDConfig
import unittest
import os,sys
class TestCase(unittest.TestCase) :
def setUp(self):
self.dataDir = os.path.join(RDConfig.RDBaseDir,'Code','GraphMol','SLNParse','testData')
def test1Basics(self):
m1 = rdSLNParse.MolFromSLN('CH3CH3')
self.failUnless(m1)
self.failUnless(m1.GetNumAtoms()==2)
m1 = rdSLNParse.MolFromSLN('C[1]H:CH:CH:CH:CH:CH:@1')
self.failUnless(m1)
self.failUnless(m1.GetNumAtoms()==6)
def test2Queries(self):
patt = rdSLNParse.MolFromQuerySLN('C[HC=2]~O')
self.failUnless(patt)
self.failUnless(patt.GetNumAtoms()==2)
m=Chem.MolFromSmiles('COCC=O')
self.failUnless(m.HasSubstructMatch(patt))
ms = m.GetSubstructMatches(patt)
self.failUnless(len(ms)==1)
if __name__ == '__main__':
unittest.main()
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