openmolecules.org Forum: Functionality » New feature request: align structures

Home » DataWarrior » Functionality » New feature request: align structures (Align structures)

Show: Today's Messages :: Polls :: Message Navigator

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

Wed, 09 October 2019 23:27

thomas
Messages: 729
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.

Report message to a moderator

[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

Previous Topic:	Remove duplicate molecules
Next Topic:	Aligning molecules to a common substructure

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Thu Apr 10 22:22:12 CEST 2025

Total time taken to generate the page: 0.02854 seconds