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Re: New feature request: align structures [message #657 is a reply to message #632]

Wed, 09 October 2019 23:27

thomas
Messages: 731
Registered: June 2014

Senior Member

You can generate new atom coordinates with:

"Chemistry -> Generate 2D Atom Coordinates"

Then check

"Automatically detect scaffolds and unify their orientation"
and select a scaffold detection method: "most central" should be fine

When clicking OK, DataWarrior will rearrange your 2D-structures such that the most central ring system, where multiple molecule share the same scaffold, this scaffold is always drawn the same way.

For more flexibility, you may provide scaffolds with defined coordinates in the same dialog.

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[Message index]

		New feature request: align structures By: mvamos on Thu, 19 September 2019 00:47
		Re: New feature request: align structures By: thomas on Wed, 09 October 2019 23:27
		Re: New feature request: align structures By: sbembenek18 on Fri, 11 October 2019 18:46

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