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Duplicates removal
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isi

Joined: 11 Jan 2005
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Link to postPosted: Wed Jul 23, 2008 8:39 amPost subject: Duplicates removal Reply with quote

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



 Filename: duplicates.sdf    Filesize: 20.48 KB    Downloaded: 293 Time(s)
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tdudgeon
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Link to postPosted: Wed Jul 23, 2008 9:46 amPost subject: Reply with quote

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
Zsolt
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Link to postPosted: Wed Jul 23, 2008 11:29 amPost subject: Reply with quote

Hi ISI,

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

Zsolt
isi

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Link to postPosted: Wed Jul 23, 2008 4:41 pmPost subject: Reply with quote

Hi Zsolt,

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

Regards,
ISI



 Filename: stdz_duplicates.xml    Filesize: 394 Bytes    Downloaded: 306 Time(s)
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Zsolt
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Link to postPosted: Tue Aug 05, 2008 6:56 pmPost subject: Reply with quote

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
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