chemaxon.nfunk.jep.ParseException:

Hi,





I just got an error with the following SMILES





[K+].[H]N([H])C1=C(Cl)C(=NC(Cl)=C1Cl)C([O-])=O











The calculation never finishes and sticks around 99%





Cheers





Tobias














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Error: Error at molecule with cd_id: 41


chemaxon.nfunk.jep.ParseException: Error while evaluating expression:


minimalProjectionArea()





    Calculation result is not defined for molecules with multiple fragments.


        at chemaxon.nfunk.jep.JEP.getValueAsObject(JEP.java:487)


        at chemaxon.jep.ChemJEP.evaluate(ChemJEP.java:149)


        at chemaxon.jchem.db.CTColumnRegenerator$RegenThread.run(CTColumnRegenerator.java:96)


Caused by:


chemaxon.nfunk.jep.ParseException: Calculation result is not defined for molecules with multiple fragments.


        at chemaxon.jep.function.Plugin.run(Plugin.java:389)


        at chemaxon.nfunk.jep.EvaluatorVisitor.visit(EvaluatorVisitor.java:290)


        at chemaxon.nfunk.jep.ASTFunNode.jjtAccept(ASTFunNode.java:53)


        at chemaxon.nfunk.jep.EvaluatorVisitor.getValue(EvaluatorVisitor.java:155)


        at chemaxon.nfunk.jep.JEP.getValueAsObject(JEP.java:477)


        at chemaxon.jep.ChemJEP.evaluate(ChemJEP.java:149)


        at chemaxon.jchem.db.CTColumnRegenerator$RegenThread.run(CTColumnRegenerator.java:96)


Caused by:


chemaxon.marvin.plugin.PluginException: Calculation result is not defined for molecules with multiple fragments.


        at chemaxon.marvin.calculations.GeometryPlugin.checkMolecule(GeometryPlugin.java:291)


        at chemaxon.jep.function.Plugin.run(Plugin.java:361)


        at chemaxon.nfunk.jep.EvaluatorVisitor.visit(EvaluatorVisitor.java:290)


        at chemaxon.nfunk.jep.ASTFunNode.jjtAccept(ASTFunNode.java:53)


        at chemaxon.nfunk.jep.EvaluatorVisitor.getValue(EvaluatorVisitor.java:155)


        at chemaxon.nfunk.jep.JEP.getValueAsObject(JEP.java:477)


        at chemaxon.jep.ChemJEP.evaluate(ChemJEP.java:149)


        at chemaxon.jchem.db.CTColumnRegenerator$RegenThread.run(CTColumnRegenerator.java:96)

That error is expected. The minimalProjectionArea() chemical terms expression only applies to structures with a single component, so you get an error and an empty value when the structure has multiple components (disconnected molecules).





However, in investigating this, I did encounter a problem with minimalProjectionArea() calcuation that causes it to hang on some structures. So I think this is what you were seeing and it was not related to the errors that were being shown.





We will try to fix this problem.








Tim

Thanks Tim!





Tobias