Major microspecies plugin of a deuterated compound

User 92a07cc890

10-02-2012 10:52:36


using the MajorMicrospeciesPlugin I got the following unexpected results:
using a deuterated input molecule

[H][C@@]12CC([2H])([2H])[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3cc([2H])c(O)c([2H])c3CC[C@@]21[H] |r|

the output of getMajorMicrospecies() for pH 7.4 is a totally undeuterated compound:

C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@]2(O)C#C |r,c:11,t:8,13|

I using marvin version



User 851ac690a0

10-02-2012 11:08:20

Dear Zhivago,


Thank you for reporting this bug.

We fix it asap.