Stereoisomers: Filter invalid 3D structures error

User 81a38f9467

03-01-2013 01:15:57

I am using MarvinSketch 5.11.4.  When the Stereoisomers Plug-in is used to generate tetrahedral stereoisomers of the attached structure,  four isomers are generated { (R,R), (S,S), (R,S) and (S,R) }.  Only the first two structures are reasonable, so  I expected that the "Filter invalid 3D structures" option would remove the (R,S) and (S,R) isomers.  But what actually happens is that  three of the four isomers are filtered out, leaving just the (S,S) isomer.  Why is the other enantiomer removed ?  The correct output should be both the (R,R) and the (S,S) stereoisomers.

ChemAxon e08c317633

04-01-2013 09:38:04

There's a bug in the 3D filter, we will fix it.

ChemAxon 60613ab728

24-06-2013 14:23:11

This bug is going to be fixed in the upcoming 6.1 version of Marvin and JChem.

Best Regards,