R/S and groups

Bug in R/S labels with group substitute?

MarvinSketch 5.4.1.1

On picture below the second structure is a copy (Ctrl A - Ctrl C - Ctrl V) of the first one.

Regards,

Alexandr

It is very strange.

I have drawn the left structure by hand and the shown stereochemistry is S.

And so if I copy it it will remain S.

How did you get the left structure with R chirality?

volfi wrote:

How did you get the left structure with R chirality?

I can reproduce the picture as next:

View - Stereo - R/S Labels - All

draw isobutane

point by mouse at bottom bond and type "6" ("down" bond)

point at left atom and type "N"

point at rigth atom and type "Ad"

Ctrl A - Ctrl C - Ctrl V

 

But if add "Ad" group via menu Insert - Groups, true S-configuration is produced.

 

Best regards.

Alexandr

I have tried to reproduce the problem, but without success.

My main problem is to reproduce the original "R" chirality value.

I have done exactly the following:

View - Stereo - All,

isobutane,

point by mouse at bottom bond and type "6"

point at left atom and type "N"

point at rigth atom and type "Ad"

And the printed chirality values is "S".

 

Product Version: MarvinSketch 5.4.1.1
Build Date: 2011-02-16
Operating System: i386 Linux 2.6.27.56-0.1-default
Java: Sun Microsystems Inc. Java 1.6.0_14

Could you please copy the version from help -> About marvinsketch.

I may not use the same version?

 

My system information:
Product Version: MarvinSketch 5.4.1.1
Build Date: 2011-02-16
Operating System: i386 Linux 2.6.24.5
Java: Sun Microsystems Inc. Java 1.6.0_06

 And I find that after
mv ~/.chemaxon ~/.chemaxonSA
the problem has disappeared.

Best regards,
Alexahdr

P.S. If you want to investigate this case, my old  config dir is in attached archive.

It was a bug in chirality calculation, we have fixed it already.

Thank you for the report.