java.lang.NullPointerException in TautomerizationPlugin

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

Hi,

 

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

Thanks.

 

Jozsi

Hi Jozsi,

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

 

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.

Hi,

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

Jozsi