From: <eg...@us...> - 2008-01-03 14:18:32
|
Revision: 9818 http://cdk.svn.sourceforge.net/cdk/?rev=9818&view=rev Author: egonw Date: 2008-01-03 06:18:25 -0800 (Thu, 03 Jan 2008) Log Message: ----------- Added another test for charged atoms Modified Paths: -------------- trunk/cdk/src/org/openscience/cdk/test/smiles/SmilesParserTest.java Modified: trunk/cdk/src/org/openscience/cdk/test/smiles/SmilesParserTest.java =================================================================== --- trunk/cdk/src/org/openscience/cdk/test/smiles/SmilesParserTest.java 2008-01-03 07:27:22 UTC (rev 9817) +++ trunk/cdk/src/org/openscience/cdk/test/smiles/SmilesParserTest.java 2008-01-03 14:18:25 UTC (rev 9818) @@ -38,7 +38,6 @@ import org.openscience.cdk.nonotify.NoNotificationChemObjectBuilder; import org.openscience.cdk.smiles.SmilesParser; import org.openscience.cdk.test.NewCDKTestCase; -import org.openscience.cdk.tools.manipulator.AtomContainerManipulator; import org.openscience.cdk.tools.manipulator.BondManipulator; /** @@ -68,6 +67,17 @@ Assert.assertEquals(7, mol.getAtomCount()); } + @org.junit.Test (timeout=1000) + public void testPositivePhosphor() throws Exception { + String smiles = "[Cl+3]([O-])([O-])([O-])[O-].[P+]([O-])(c1ccccc1)(c1ccccc1)c1cc([nH0+](C)c(c1)c1ccccc1)c1ccccc1"; + IMolecule mol = sp.parseSmiles(smiles); + Assert.assertEquals(38, mol.getAtomCount()); + Assert.assertEquals("P", mol.getAtom(5).getSymbol()); + Assert.assertEquals(+1, mol.getAtom(5).getFormalCharge()); + Assert.assertEquals("Cl", mol.getAtom(0).getSymbol()); + Assert.assertEquals(+3, mol.getAtom(0).getFormalCharge()); + } + /* * The next methods tests compounds with several conjugated rings * These compounds would not fail if the Aromaticity Detection was changed This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |