excplicit hydrogens dont show up during stereoisomer gen

Hi,


I have two mols





A) [H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C/CCC2=C


B) C\C1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1





Both refer to Preferred IUPAC Name = (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene





If I create the stereo name (which is the same) but the "uniqe" smiles are different, then the stereoinformation is not shown anymore.





However, the same happens if I create all stereoisomers,


in case of the right (isomer) see attached pictures, no stereoinfo


is shown. Even turning all labels on and all hydrogen doesn't solve the problem.





So its two issues


1) unique names or unique smiles are wrong


2) Stereo information is not shown in one case





This is Marvin 5.1.2 under WIN32, JAVA16





Thanks


Tobias

Dear Tobias,

Quote:

1) unique names or unique smiles are wrong 2) Stereo information is not shown in one case

I have commented the 1) issue in http://www.chemaxon.com/forum/ftopic4330.html


The second one is definitely a bug.


Thank you for the report, but I actually can not reproduce it.


Could you describe how to reproduce it?


I have done the following:


- Started mksetch.


- Read the molecule: C\C1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1


- Generated Preferred IUPAC Name


- Closed the window with the generated name.


- Generated steroisomers (Tools -> Isomers -> Stereoisomers)





All the wedges indicating the stereoinfo is present.





Andras

Hi,


I have by default my explicit stereos OFF. Setting them ON resolves


the issue in case of the missing hydrogens. The 16 structures are


actually only 8 unique, thats what confused me.





Actually by default the explicit Hs after stereoisomer generation should


be set on. But thats debatable.





Problem can be dismissed.


Tobias