missing stereo information in epothilon (A,B)

I recently found out that there is a small error in the stereo information view. If i create epothilon with an group R (which should be Me or H) there is no stereo information given out for the corresponding C atom and it is not possible to add this information manually (as far as I know).

 

Would it be possible to add this option? (to add it manually?) because in both cases (H or Me) the label should be (R). this is something which can't be done automatically as marvinsketch can't know what I think is R, but it would be nice if I'm able to add this information on my own.

Hi,

As you pointed out it cannot be done automatically and if it would be possible to set such information manually than someone may set inproper information to such chiral centers.

But you can use setParity function (in MoleculeGraph) to set the needed stereoconfiguration.

(Parity can be used a local Chirality descriptor which uses the atom indexes istead of the Cahn-Ingold-Prelog rule set.)

 

Andras