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Align molecular structures in excel spreadsheet
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Markus

Joined: 15 Feb 2016
Posts: 1

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Link to postPosted: Mon Aug 08, 2016 9:27 pmPost subject: Align molecular structures in excel spreadsheet Reply with quote

Dear all:

I just started using JChem for excel and one question I have is:

After importing a csv file, converting smiles strings to molecule, is it possible to align the structures by a common core?

Thank you very much for any comment you might have,

Markus

P.S. J Chem for Excel

Version 15.8.3100.2859

Akos
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Joined: 09 Mar 2007
Posts: 864

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Link to postPosted: Tue Aug 09, 2016 11:40 amPost subject: Reply with quote

Hi Markus,

You can do this through filtering. You have to specify the common core in the structure box, and set the "Hit Alignment Mode" option to "Rotate". If you don't need Hit Coloring, you can set it to False, like here:

Besides "Rotate", there is a "Partial Clean" option as well, which will rearrange the matching part of the structure according to the substructure (core) you specified.

Best regards,

Akos

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