User 8d34d3a066
12-03-2012 17:13:56
Hi,
When pushing the attached MOL through the following standardizer configuration we are getting a RuntimeException. I have been told that the compound is not valid however I would expect a checked exception to be thrown so that we have a method to gracefully deal with problem chemistry. The exception stack trace and standardizer XML config are below. Any help with this will be appreciated.
thanks
Richard
java.lang.RuntimeException: Cannot add more than 0 edges to SgroupAtom@1cad7d80[AcOH]
at chemaxon.struc.sgroup.SgroupAtom.add(SgroupAtom.java:305)
at chemaxon.struc.MoleculeGraph.add(MoleculeGraph.java:537)
at chemaxon.reaction.Standardizer.performAliasToGroup(Standardizer.java:1476)
at chemaxon.reaction.Standardizer.standardizeComponent(Standardizer.java:2631)
at chemaxon.reaction.Standardizer.standardize(Standardizer.java:2737)
...
<?xml version="1.0" encoding="UTF-8"?>
<!--This file is created with ChemAxon's Configuration Builder-->
<!--This is a configuration file for ChemAxon's Standardizer-->
<StandardizerConfiguration>
<Actions>
<AliasToGroup ID="AliasToGroup"/>
<Sgroups ID="ExpandGroups" Act="Expand"/>
</Actions>
</StandardizerConfiguration>