From: <eg...@us...> - 2008-05-09 20:31:43
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Revision: 10940 http://cdk.svn.sourceforge.net/cdk/?rev=10940&view=rev Author: egonw Date: 2008-05-09 13:31:26 -0700 (Fri, 09 May 2008) Log Message: ----------- Fixed test. Was originally added in r8332, in apparently a black out :) Modified Paths: -------------- cdk/trunk/src/test/org/openscience/cdk/smiles/SmilesParserTest.java Modified: cdk/trunk/src/test/org/openscience/cdk/smiles/SmilesParserTest.java =================================================================== --- cdk/trunk/src/test/org/openscience/cdk/smiles/SmilesParserTest.java 2008-05-09 19:53:30 UTC (rev 10939) +++ cdk/trunk/src/test/org/openscience/cdk/smiles/SmilesParserTest.java 2008-05-09 20:31:26 UTC (rev 10940) @@ -1075,15 +1075,9 @@ // 0 1 23 45 IMolecule mol = sp.parseSmiles("OC(=O)[C@@H](N)CC[S+1](C)C[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2"); Assert.assertNotNull(mol); - Assert.assertEquals(6, mol.getAtomCount()); - Assert.assertEquals(6, mol.getBondCount()); - // test only option for delocalized bond system - Assert.assertEquals(3.0, mol.getBondOrderSum(mol.getAtom(0)), 0.001); - Assert.assertEquals(3.0, mol.getBondOrderSum(mol.getAtom(1)), 0.001); - Assert.assertEquals(3.0, mol.getBondOrderSum(mol.getAtom(2)), 0.001); - Assert.assertEquals(3.0, mol.getBondOrderSum(mol.getAtom(3)), 0.001); - Assert.assertEquals(3.0, mol.getBondOrderSum(mol.getAtom(4)), 0.001); - Assert.assertEquals(3.0, mol.getBondOrderSum(mol.getAtom(5)), 0.001); + Assert.assertEquals(27, mol.getAtomCount()); + Assert.assertEquals(29, mol.getBondCount()); + Assert.assertEquals(1, mol.getAtom(7).getFormalCharge()); } /** This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |