User 92a07cc890
10-02-2012 10:52:36
Hello,
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 5.6.0.2
Istvan