stereochemistry problem in instantjchem

I am using the IJ version 5.10 on suse 11.1; I loaded a small sdf file of amino acids as attached. Than I performed a query with CC(N)C(=O)O as structure. The observation is that all displayed stereochemistries became inverted in the hit list compared to the original. Double click on the structure pops up a marvin window with the correct stereochemistry.

cheers

Lutz

Hi Lutz,

 

Thanks for the error report. We could reproduce the problem.

It seems to be introduced in IJC 5.10. IJC 5.9.4 was OK.

 

A workaround is to change the hit visualization method in the form:

1. (Right click) -> "Customize widget settings"

2. Then in the dialog click on "Structure" in the tree view.

3. Scroll down, and change the "Highlight and align" setting from "both" to "highlight".

 

We will fix the problem ASAP.

 

Best regards,

Szabolcs

Hi Lutz,

we have fixed this issue in release 5.10.1.

Thank you for the report.

Adrian