From: <eg...@us...> - 2006-11-30 22:45:03
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Revision: 7399 http://svn.sourceforge.net/cdk/?rev=7399&view=rev Author: egonw Date: 2006-11-30 14:45:00 -0800 (Thu, 30 Nov 2006) Log Message: ----------- Added unit test for #1298108. Modified Paths: -------------- trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/ValenceCarbonConnectivityOrderOneDescriptorTest.java Modified: trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/ValenceCarbonConnectivityOrderOneDescriptorTest.java =================================================================== --- trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/ValenceCarbonConnectivityOrderOneDescriptorTest.java 2006-11-30 22:25:23 UTC (rev 7398) +++ trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/ValenceCarbonConnectivityOrderOneDescriptorTest.java 2006-11-30 22:45:00 UTC (rev 7399) @@ -28,6 +28,7 @@ import org.openscience.cdk.DefaultChemObjectBuilder; import org.openscience.cdk.exception.CDKException; +import org.openscience.cdk.exception.InvalidSmilesException; import org.openscience.cdk.interfaces.IAtomContainer; import org.openscience.cdk.qsar.IMolecularDescriptor; import org.openscience.cdk.qsar.descriptors.molecular.ValenceCarbonConnectivityOrderOneDescriptor; @@ -59,5 +60,26 @@ // chi1v_C assertEquals(testResult[1], retval.doubleValue(), 0.0001); } + + /** + * @cdk.bug 1298108 + */ + public void testBug1298108() throws CDKException { + SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); + IAtomContainer mol = sp.parseSmiles("[Cu]12(-O-C(-C(-O-2)=O)=O)(-O-C(-C(-O-1)=O)=O)(-O)-O"); + IMolecularDescriptor descriptor = new ValenceCarbonConnectivityOrderOneDescriptor(); + DoubleResult retval = (DoubleResult) descriptor.calculate(mol).getValue(); + assertNotNull(retval); + + mol = sp.parseSmiles("[Mn]12(-O-C(-C(-O-2)=O)=O)(-O-C(-C(-O-1)=O)=O)(-O)-O"); + descriptor = new ValenceCarbonConnectivityOrderOneDescriptor(); + retval = (DoubleResult) descriptor.calculate(mol).getValue(); + assertNotNull(retval); + + mol = sp.parseSmiles("[Co]12(-O-C(-C(-O-2)=O)=O)(-O-C(-C(-O-1)=O)=O)(-O)-O"); + descriptor = new ValenceCarbonConnectivityOrderOneDescriptor(); + retval = (DoubleResult) descriptor.calculate(mol).getValue(); + assertNotNull(retval); + } } This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |