Standardization error

Hi,





I am using Jchem 3.2 and trying to standardize a set of molecules with the API.





This works fine for most molecules but I seem to get errors when the molecule includes a specific ring





NC(=S)N[C@H]1C[C@@H]2CC[C@H]1C2 - fine


NC(=O)N[C@H]1C[C@@H]2CC[C@H]1C2 - fine


CN(C)C(=S)N[C@H]1C[C@@H]2CC[C@H]1C2 - fine





but not for this one


Cn1cc(N[C@H]2C[C@@H]3CC[C@H]2C3)cn1





and the stack trace is





Exception in thread "AWT-EventQueue-0" java.lang.NullPointerException


at chemaxon.marvin.modules.Parity.getParity(Parity.java:285)


at chemaxon.marvin.modules.Parity.modfunc(Parity.java:134)


at chemaxon.struc.MoleculeGraph.getParity(MoleculeGraph.java:1693)


at chemaxon.sss.search.TemplateBasedClean.clean(TemplateBasedClean.java:222)


at chemaxon.sss.search.TemplateBasedClean.clean(TemplateBasedClean.java:158)


at chemaxon.reaction.Standardizer.performClean(Standardizer.java:989)


at chemaxon.reaction.Standardizer.standardizeComponent(Standardizer.java:1651)


at chemaxon.reaction.Standardizer.standardize(Standardizer.java:1741)





I also enclose the SD file which contains my templates.





Thanks for your help


Catherine

Hi,


The new jchem version will contain the fix.


Thank you for the report.





Andras