Duplicates removal

User 204415f4a4

23-07-2008 07:39:47

Hi,





I used IJC 2.3.1 to import an SD file with "Duplicates filtering" option. I set the following actions in Standardizer configuration:





- Aromatize


- Remove explicit H


- Clear stereo





The enclosed SD file is an example of 3 duplicates (with double bond stereo) that couldn't be removed.


Thank you in advance for your help.


ISI

ChemAxon fa971619eb

23-07-2008 08:46:35

It looks like the clear stereo is not working correctly for double dond stereo.


We will investigate this and fix the problem.





Many thanks for reporting it.





Tim

ChemAxon e08c317633

23-07-2008 10:29:35

Hi ISI,





Could you post (attach) your Standardizer XML configuration file?





Zsolt

User 204415f4a4

23-07-2008 15:41:32

Hi Zsolt,





Attached the Standardizer xml file exported from IJC. It includes only the above mentioned actions.





Regards,


ISI

ChemAxon e08c317633

05-08-2008 17:56:34

tdudgeon wrote:
It looks like the clear stereo is not working correctly for double dond stereo.


We will investigate this and fix the problem.
We fixed this bug. The fix will be available in JChem 5.1.





Zsolt