From ed04f25218f999151eb6160f9ffef97fc474e76d Mon Sep 17 00:00:00 2001 From: Syed Asad Rahman Date: Thu, 20 May 2010 16:03:08 +0100 Subject: [PATCH] updated test for single atom Signed-off-by: Syed Asad Rahman Signed-off-by: Rajarshi Guha --- .../org/openscience/cdk/smsd/SMSDTest.java | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/src/test/org/openscience/cdk/smsd/SMSDTest.java b/src/test/org/openscience/cdk/smsd/SMSDTest.java index 406a93dc8e3..21df4413dc5 100644 --- a/src/test/org/openscience/cdk/smsd/SMSDTest.java +++ b/src/test/org/openscience/cdk/smsd/SMSDTest.java @@ -561,4 +561,22 @@ public void testQueryAtomContainerTurbo() throws CDKException { foundMatches = smsd.isSubgraph(); Assert.assertTrue(foundMatches); } + + @Test + public void testQueryAtomSingle() throws CDKException { + SMSD smsd = new SMSD(Algorithm.DEFAULT, true); + SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); + IAtomContainer query = sp.parseSmiles("C"); + IAtomContainer target = sp.parseSmiles("CC"); + + smsd.init(query, target, false); + boolean foundMatches = smsd.isSubgraph(); + Assert.assertEquals(1, smsd.getFirstMapping().size()); + Assert.assertTrue(foundMatches); + + IQueryAtomContainer queryContainer = QueryAtomContainerCreator.createSymbolAndBondOrderQueryContainer(query); + smsd.init(queryContainer, target, false); + foundMatches = smsd.isSubgraph(); + Assert.assertTrue(foundMatches); + } }