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New feature request: align structures [message #632]

Thu, 19 September 2019 00:47

mvamos
Messages: 24
Registered: January 2015
Location: US

Junior Member

Hello. Would it be possible to add a feature where the user can align all (related) structures/analogs in a dataset for easy viewing to determine SAR trends?

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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: 747
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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Re: New feature request: align structures [message #663 is a reply to message #657]

Fri, 11 October 2019 18:46

sbembenek18
Messages: 63
Registered: April 2019

Member

thanks!

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