User 81a38f9467
15-09-2015 20:40:01
I am using the Standardizer 15.3.30.0 and JChem Cartridge for Oracle 15.3.30.0 and have noticed a problem with both of them. When larger rings with trans double bonds are standardized using the Clean2D (Partial) action, the trans double bonds are converted to cis double bonds.
This is not OK.
There is some dependency on how the input structures are drawn (see attached examples). However some structures which look OK to me (and clearly are detected as having E double bonds using the IUPAC naming) still get converted to all Z double bonds.
This problem did not occur in the earlier versions I've used, so it is a new bug.