From: Christian H. <ch...@us...> - 2005-11-04 12:50:43
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Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv12216/src/org/openscience/cdk/test/qsar Modified Files: XLogPDescriptorTest.java Log Message: add new test Index: XLogPDescriptorTest.java =================================================================== RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar/XLogPDescriptorTest.java,v retrieving revision 1.12 retrieving revision 1.13 diff -u -r1.12 -r1.13 --- XLogPDescriptorTest.java 4 Nov 2005 12:17:23 -0000 1.12 +++ XLogPDescriptorTest.java 4 Nov 2005 12:50:33 -0000 1.13 @@ -60,7 +60,7 @@ // Molecule mol = sp.parseSmiles("COc1ccccc1C(C3=C(O)c2ccccc2CC3=O)c5c(O)c4ccccc4oc5=O"); // a cumarine // HydrogenAdder hAdder = new HydrogenAdder(); // hAdder.addExplicitHydrogensToSatisfyValency(mol); -// //System.out.println("Cumarine:"+((DoubleResult)descriptor.calculate(mol).getValue()).doubleValue()); +// System.out.println("Cumarine:"+((DoubleResult)descriptor.calculate(mol).getValue()).doubleValue()); // //assertEquals(4.54, ((DoubleResult)descriptor.calculate(mol).getValue()).doubleValue(), 0.1); //at: 16 // // @@ -226,6 +226,7 @@ public void testno454() throws ClassNotFoundException, CDKException, java.lang.Exception { //xlogp program gives a result of -0.89, because one N is classified as in ring and not as amid //if one takes a 5 or 7 ring than the program assignes amid ... strange + //sometimes amid is O=C-N-C=O sometimes not... Descriptor descriptor = new XLogPDescriptor(); Object[] params = {new Boolean(true)}; descriptor.setParameters(params); @@ -234,7 +235,20 @@ HydrogenAdder hAdder = new HydrogenAdder(); hAdder.addExplicitHydrogensToSatisfyValency(mol); //System.out.println("no454:"+((DoubleResult)descriptor.calculate(mol).getValue()).doubleValue()+"\n"); - assertEquals(-1.46, ((DoubleResult)descriptor.calculate(mol).getValue()).doubleValue(), 0.1); //at: 16 + assertEquals(-2.11, ((DoubleResult)descriptor.calculate(mol).getValue()).doubleValue(), 0.1); //at: 16 + } + + public void testno498() throws ClassNotFoundException, CDKException, java.lang.Exception { + //even here the amid assignment is very strange + Descriptor descriptor = new XLogPDescriptor(); + Object[] params = {new Boolean(true)}; + descriptor.setParameters(params); + SmilesParser sp = new SmilesParser(); + Molecule mol = sp.parseSmiles("O=C1N(C)C=CC(=O)N1C"); // xlogp training set molecule no498 + HydrogenAdder hAdder = new HydrogenAdder(); + hAdder.addExplicitHydrogensToSatisfyValency(mol); + //System.out.println("no498:"+((DoubleResult)descriptor.calculate(mol).getValue()).doubleValue()+"\n"); + assertEquals(-0.59, ((DoubleResult)descriptor.calculate(mol).getValue()).doubleValue(), 0.1); //at: 16 } } |