Error using major microspecies in custom script

User 8961c1b53b

29-09-2014 17:39:44

I get this error, if I feed the attached mol file into the attached custom script.



Exception in thread "main" java.lang.RuntimeException: sgroups[0] == null in clonecopy

        at chemaxon.struc.Molecule.clonecopySgroups(Unknown Source)

        at chemaxon.struc.Molecule.clonecopy(Unknown Source)

        at chemaxon.struc.Molecule.cloneMolecule(Unknown Source)

        at chemaxon.struc.Molecule.cloneMoleculeWithDocument(Unknown Source)

        at chemaxon.marvin.plugin.CalculatorPlugin.setMolecule(

        at chemaxon.marvin.calculations.MajorMicrospeciesPlugin.setMolecule(

        at chemaxon.marvin.plugin.CalculatorPlugin.setMolecule(

        at chemaxon.marvin.plugin.CalculatorPlugin.setMolecule(

        at ChargeMol.main(

ChemAxon d51151248d

10-10-2014 13:14:05

Dear Samuel, 

we are investigating this problematic issue. Please note that as your input is a repeating unit and not a molecule, many of our calculations (e.g. pKa) are meaningless. However, when the input is fed into such a plugin, an error message window is shown on the output as a notification.

Best regards,