java.lang.NullPointerException in TautomerizationPlugin

User b43987babd

18-01-2012 13:29:35

Hi,


I wish to report Chemaxon a problem we have running TautomerizationPlugin ( used ad API,  Marvin 5.8). With some molecules , we drop a java NullPointerException . Is it normal ? how to fix the problem ?


 


Setting :


setDominantTautomerDistributionCalculation(true);
setpH(pH);           
setSymmetryFiltering(true) ;
setMaxStructureCount(nb);
setTakeCanonicalForm(false);


java.lang.NullPointerException
                        at chemaxon.calculations.CanonicTautomer.calcTautomerScore(CanonicTautomer.java:1475)
                        at chemaxon.calculations.Tautomerization.getTauScore(Tautomerization.java:16672)
                        at chemaxon.calculations.Tautomerization.calcTautomerDistr(Tautomerization.java:16823)
                        at chemaxon.calculations.Tautomerization.calculateDACouples(Tautomerization.java:10646)
                        at chemaxon.calculations.Tautomerization.createDACouples(Tautomerization.java:10527)
                        at chemaxon.calculations.Tautomerization.calcDominantTautomerDistribution(Tautomerization.java:16780) fo


we can fix the problem using : setDominantTautomerDistributionCalculation(false);


 


 


Thank you for everything, Chemaxon team !


Regards

User 851ac690a0

18-01-2012 13:33:29

Hi,


 


Could you attach a molecule so that we reproduce this exception?


Thanks.


 


Jozsi

User b43987babd

18-01-2012 18:49:27

Hi Jozsi,


2 examples attached ( but... it seem to work using Marvin Sketch, very strange . ..))


 

User 9b067d2e85

27-01-2012 18:01:19

I am having the same problem. I believe (not 100% sure) it was working in ~5.6 but now with 5.8 it fails.


Although for me, both marvin sketch and using the APIs directly fail.


Below is the attached molecule.

User 851ac690a0

06-02-2012 14:49:36

Hi,


Thank  you for reporting this bug. It will be fixed in the upcoming 5.9 version.


Jozsi