ECFP class

 

I am trying to use ECFP class and generate fingerprint. The codes are very simple:

  String smiles = "COC1=CC(C=NN2CCN(CC2)C2C3=CC=CC=C3C3=CC=CC=C23)=CC(OC)=C1OC";

 

        Molecule mol = MolImporter.importMol(smiles);

 

        ECFPParameters para = new ECFPParameters();

        para.setDiameter(4);

        para.setLength(1024);

        para.setKeepCounts(false);

 

        ECFP ecfp = new ECFP(para);

 

        ecfp.generate(mol);

 

        int[] ids = ecfp.toIntArray();

Compiling is fine with 5.10.4. But when I ran it, I got:

 

Exception in thread "main" java.lang.NoSuchMethodError: chemaxon.util.iterator.IteratorFactory$AtomIterator.next()Lchemaxon/struc/MolAtom;

at chemaxon.descriptors.ECFPGenerator.generateInitialIdentifiers(ECFPGenerator.java:399)

at chemaxon.descriptors.ECFPGenerator.generateECFP(ECFPGenerator.java:572)

at chemaxon.descriptors.ECFPGenerator.generate(ECFPGenerator.java:140)

at chemaxon.descriptors.ECFPParameters.generate(ECFPParameters.java:319)

at chemaxon.descriptors.ECFP.generate(ECFP.java:532)

 

Could you help me on this?

 

Thanks,

 

Yuhong Wang

Hi Yuhong Wang,

I could not reproduce this issue by launching your code with jchem 5.10.4.  in the classpath.

I suspect a previous version of jchem in your classpath preceeding 5.10.4.

Could you please add these lines to your code for debugging purposes?

        System.err.println(chemaxon.jchem.VersionInfo.JCHEM_VERSION);
        System.err.println(chemaxon.marvin.VersionInfo.MARVIN_VERSION);
        
        ClassLoader cl = ClassLoader.getSystemClassLoader();
 
        URL[] urls = ((URLClassLoader)cl).getURLs();
 
        for(URL url: urls){
                System.err.println(url.getFile());
        }

Kind regards,

Adrian