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Re: Aligning molecules to a common substructure [message #655 is a reply to message #651]

Wed, 09 October 2019 23:17

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]

		Aligning molecules to a common substructure By: sbembenek18 on Sat, 05 October 2019 03:05
		Re: Aligning molecules to a common substructure By: nbehrnd on Mon, 07 October 2019 00:02
		Re: Aligning molecules to a common substructure By: thomas on Wed, 09 October 2019 23:17
		Re: Aligning molecules to a common substructure By: sbembenek18 on Fri, 11 October 2019 18:48

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