Balaban analyzer failed on 27 molecules out of 5,000,000

Hi,


I just run some 5 million smiles from the old pubchem DB (cleaned with molconvert) through the BALABAN analyzer, and the 27 attached molecules failed. This is an 5.08e-4 % error rate (pretty good).





I think its a good idea to test the JChem releases with the pubchem data (which is now around 10 million compounds) (the idea is for you of course...)





All other 5 million compounds were calculated without problems!


And ist not only the H+ and H- one could think, because there are a bunch of similar others which just calculated fine.





Kind regards


Tobias





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Exception in thread "Thread-15" java.lang.ArithmeticException: / by zero


at chemaxon.calculations.TopologyAnalyser.balabanIndex(TopologyAnalyser.java:322)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getBalabanIndex(TopologyAnalyserPlugin.java:782)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResult(TopologyAnalyserPlugin.java:1071)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResultMolecule(TopologyAnalyserPlugin.java:1529)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResultMolecules(TopologyAnalyserPlugin.java:1543)


at chemaxon.marvin.calculations.MultipleDataDisplay.store(MultipleDataDisplay.java:36)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:171)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:154)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:108)


at chemaxon.marvin.plugin.CalculatorPluginManager.callback(CalculatorPluginManager.java:73)


at chemaxon.marvin.plugin.PluginManager.callback(PluginManager.java:87)


at chemaxon.marvin.common.swing.MolPanel.run(MolPanel.java:2494)


at java.lang.Thread.run(Unknown Source)


Exception in thread "Thread-16" java.lang.ArithmeticException: / by zero


at chemaxon.calculations.TopologyAnalyser.balabanIndex(TopologyAnalyser.java:322)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getBalabanIndex(TopologyAnalyserPlugin.java:782)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResult(TopologyAnalyserPlugin.java:1071)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResultMolecule(TopologyAnalyserPlugin.java:1529)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResultMolecules(TopologyAnalyserPlugin.java:1543)


at chemaxon.marvin.calculations.MultipleDataDisplay.store(MultipleDataDisplay.java:36)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:171)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:154)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:108)


at chemaxon.marvin.plugin.CalculatorPluginManager.callback(CalculatorPluginManager.java:73)


at chemaxon.marvin.plugin.PluginManager.callback(PluginManager.java:87)


at chemaxon.marvin.common.swing.MolPanel.run(MolPanel.java:2494)


at java.lang.Thread.run(Unknown Source)


Exception in thread "Thread-17" java.lang.ArithmeticException: / by zero


at chemaxon.calculations.TopologyAnalyser.balabanIndex(TopologyAnalyser.java:322)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getBalabanIndex(TopologyAnalyserPlugin.java:782)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResult(TopologyAnalyserPlugin.java:1071)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResultMolecule(TopologyAnalyserPlugin.java:1529)


at chemaxon.marvin.calculations.TopologyAnalyserPlugin.getResultMolecules(TopologyAnalyserPlugin.java:1543)


at chemaxon.marvin.calculations.MultipleDataDisplay.store(MultipleDataDisplay.java:36)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:171)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:154)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:108)


at chemaxon.marvin.plugin.CalculatorPluginManager.callback(CalculatorPluginManager.java:73)


at chemaxon.marvin.plugin.PluginManager.callback(PluginManager.java:87)


at chemaxon.marvin.common.swing.MolPanel.run(MolPanel.java:2494)


at java.lang.Thread.run(Unknown Source)


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[H-].[Na+]


[H+].F(F)(F)F


[H+].Cl[Au-](Cl)(Cl)Cl


[H-].

• 
  
  
  [H-].[Mg+][H]
  
  
  [H-].[K+]
  
  
  [1H-].
• 
  
  
  [H-].[Cs+]
  
  
  [H-].[Na+]
  
  
  [H+].[H]N([H])C([H])([H])C([H])([H])[H]
  
  
  [H+].F[As-](F)(F)(F)(F)F
  
  
  [H+].[H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]
  
  
  [H-].[Rb+]
  
  
  [H-].[Bi+3]
  
  
  [H-].[Pd++]
  
  
  [H+].[H+].[H]O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C1([H])[H]
  
  
  [H-].[Ca+][H]
  
  
  [H+].[H]OC([H])([H])C([H])([H])C([H])([H])O(O[H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H]
  
  
  [H+].[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])[H]
  
  
  [H-].[Be+][H]
  
  
  [H-].[Ba+][H]
  
  
  [H][H].[H]O[H]
  
  
  [H][H].[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
  
  
  [H+].[H]\N=C(\N([H])[H])N([H])[H]
  
  
  [H+].[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
  
  
  [H][H].[H]OC([H])([H])C([H])([H])C([H])([H])O[H]
  
  
  [H][H].[H][H].[H]N([H])C([H])(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])C([H])(C(=O)C([H])([H])[H])C([H])([H])[H]

Thank you for the report, I could reproduce it and will inverstigate it further soon. We are creating a huge test set for stress testing our tools. The old pubchem link is a very good link, thank you for the idea! I will get back soon when the Balaban calculation has been corrected.