Potential LibraryMCS API bug?

Dear ChemAxon Team,

I am trying to perform a Library MCS cluster analysis with the latest JChem version (5.3.0.1).

 

LibraryMCS mcs = new LibraryMCS();

...

mcs.addMolecule(mol);

...

<Line 1390> mcsSolution = mcs.search();

 

When I start the search (with for example 100 compounds),

this is what I get:

Exception in thread "Thread-21" java.lang.NullPointerException
    at chemaxon.struc.StaticMolecule.getExplicitHcount(Unknown Source)
    at chemaxon.marvin.modules.SubstructureSearch.adequateAtoms(Unknown Source)
    at chemaxon.marvin.modules.SubstructureSearch.initAdequateAtoms(Unknown Source)
    at chemaxon.marvin.modules.SubstructureSearch.init(Unknown Source)
    at chemaxon.marvin.modules.SubstructureSearch.findFirst(Unknown Source)
    at chemaxon.clustering.LibraryMCS.expandCluster(LibraryMCS.java:1273)
    at chemaxon.clustering.LibraryMCS.merge(LibraryMCS.java:1146)
    at chemaxon.clustering.LibraryMCS.clusterOneLevel(LibraryMCS.java:1044)
    at chemaxon.clustering.LibraryMCS.search(LibraryMCS.java:631)
    at kemmanager.AFCPlot.highqualityplotting(AFCPlot.java:1390)
    at kemmanager.AFCPlot.showPlot(AFCPlot.java:559)
    at kemmanager.AFCKemSuite_ext$48$1.construct(AFCKemSuite_ext.java:5313)
    at kemmanager.SwingWorker$2.run(SwingWorker.java:109)
    at java.lang.Thread.run(Unknown Source)

Any idea why this happens? Some incompatibility with the SwingWorker Thread, maybe?

(I don't run into these problems with other JChem searches etc.)

Thanks in advance,

Markus

Hi Markus,

Thanks for the bug report. I have moved this to the appropriate section of the forum. My colleagues will respond soon.

 

Best regards,

Szabolcs

Hi Markus,

this problem has been solved and the fix will be released in 5.3.0.2 very soon (today or Monday).

Apologies for the inconvenience.

Regards,

Miklos

Wow you are so incredibly fast! Thanks a lot, and have a nice weekend!

Markus

Version 5.3.0.2 of Jchem is available for download: http://www.chemaxon.com/marvin/download.html. This version does fix the libmcs launch problem that you experienced.

Miklos