add absolute stereo in Marvin(6.2.2)

Hi, we got a unwanted result when we added absolute stereo in Marvin ( Structure -> Add -> Absolute Stereo.). The compound will be added chiral flag even if the compound is without chiral atom. if this work is done for a reaction, the arrow will be marked with chiral flag.  It looks good in version 5.4.1, but weird in version 6.2.2(please see the attached file). we are wondering if you change this function on purpose

Hi,

This behavior changed in 6.2.0 due to user request. Until then Marvin checked whether we think that the Absolute stereo had a meaning, but some of our users wanted to define this in their own way. We removed the checking from Marvin and created Absent Chiral Flag checker which sets the chiral flag if there is a chiral center in the molecule and Chiral Flag Error checker which removes the chiral flag if there is no chiral center in the molecule.

In case of reactions, the chiral flag is set to each component, that's why it's painted to every component, not only for the whole reaction.

 

BRs,

Peter

gezapeti wrote:

Hi, This behavior changed in 6.2.0 due to user request. Until then Marvin checked whether we think that the Absolute stereo had a meaning, but some of our users wanted to define this in their own way. We removed the checking from Marvin and created Absent Chiral Flag checker which sets the chiral flag if there is a chiral center in the molecule and Chiral Flag Error checker which removes the chiral flag if there is no chiral center in the molecule. In case of reactions, the chiral flag is set to each component, that's why it's painted to every component, not only for the whole reaction.   BRs, Peter

Hi, Peter, thank you for prompt reply

As for reaction, as you said, the chiral flag is really set to each component, but the location of flag for all the reactants are weird and set upon the arrow

 

Hi,

You're right, the Absolute label is missplaced in 6.2.2. This was  a bug and was fixed in 6.3.0. I recommend using a version after that to avoid this bug.

Thank you for the report.

Best regards,

Peter