User 9cadc86c7c
28-01-2014 11:49:40
Hello, my first thread :)
I'm trying to use the MolSearch class - http://www.chemaxon.com/jchem/doc/dev/java/api/chemaxon/sss/search/MolSearch.html
Unfortunately whenever I actually call any of the "find" methods, I get this stack trace:
java.lang.NoSuchMethodError: chemaxon.common.util.ArrayTools.extendArray([II)[I
at chemaxon.sss.search.Search.addMatch(Search.java:434)
at chemaxon.sss.search.AromatizedSearch.addMatch(AromatizedSearch.java:1441)
at chemaxon.sss.search.MolSearch.setPreMatchOnSearcher(MolSearch.java:1181)
at chemaxon.sss.search.MolSearch.initSearch(MolSearch.java:1092)
at chemaxon.sss.search.MolSearch.findAllHits(MolSearch.java:731)
at test.HyperstructuresTest.isSubstructure(HyperstructuresTest.java:693)
at test.HyperstructuresTest.testNonRingEnforcementMapping(HyperstructuresTest.java:556)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(Unknown Source)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(Unknown Source)
at java.lang.reflect.Method.invoke(Unknown Source)
at org.junit.runners.model.FrameworkMethod$1.runReflectiveCall(FrameworkMethod.java:44)
at org.junit.internal.runners.model.ReflectiveCallable.run(ReflectiveCallable.java:15)
at org.junit.runners.model.FrameworkMethod.invokeExplosively(FrameworkMethod.java:41)
at org.junit.internal.runners.statements.InvokeMethod.evaluate(InvokeMethod.java:20)
at org.junit.internal.runners.statements.RunBefores.evaluate(RunBefores.java:28)
at org.junit.runners.BlockJUnit4ClassRunner.runNotIgnored(BlockJUnit4ClassRunner.java:79)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:71)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:49)
at org.junit.runners.ParentRunner$3.run(ParentRunner.java:193)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:52)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:191)
at org.junit.runners.ParentRunner.access$000(ParentRunner.java:42)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:184)
at org.junit.runners.ParentRunner.run(ParentRunner.java:236)
at org.eclipse.jdt.internal.junit4.runner.JUnit4TestReference.run(JUnit4TestReference.java:50)
at org.eclipse.jdt.internal.junit.runner.TestExecution.run(TestExecution.java:38)
at org.eclipse.jdt.internal.junit.runner.RemoteTestRunner.runTests(RemoteTestRunner.java:467)
at org.eclipse.jdt.internal.junit.runner.RemoteTestRunner.runTests(RemoteTestRunner.java:683)
at org.eclipse.jdt.internal.junit.runner.RemoteTestRunner.run(RemoteTestRunner.java:390)
at org.eclipse.jdt.internal.junit.runner.RemoteTestRunner.main(RemoteTestRunner.java:197)
I'm using JChem 6.1.7 with Java 1.6 on Ubuntu 13.10. I'm unsure what's the cause of this, though I should point out that I'm not using the entire JChem installation - I've copied the minimum number of .jar files to my plugin directory as I'm doing work on this with KNIME.
Here's the method I wrote to call this, which is yielding this error:
private boolean isSubstructure(String querySMILES, String targetSMARTS) {
Molecule query = null, target = null;
try {
MolSearch s = new MolSearch();
try {
MolImporter mim1 = new MolImporter( new StringBufferInputStream( querySMILES ), "smiles" );
MolImporter mim2 = new MolImporter( new StringBufferInputStream( targetSMARTS ), "smarts" );
query = mim1.read();
target = mim2.read();
} catch (IOException e2) {
// TODO Auto-generated catch block
e2.printStackTrace();
}
s.setQuery(query);
s.setTarget(target);
// search all matching substructures and print hits
int[] hitAtoms = null;
//s.findAllHits();
s.findAll();
hitAtoms = s.findFirst();
if (hitAtoms == null)
System.out.println("No hits");
else {
System.out.println( "There are " + hitAtoms.length + " matched atoms" );
}// end else
} catch (SearchException e) {
e.printStackTrace();
System.exit(1);
}// end catch
return false;
}// end method
Thanks in advance,
Ed.