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

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?

Report message to a moderator

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

Wed, 09 October 2019 23:27

thomas
Messages: 715
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

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

Fri, 11 October 2019 18:46

sbembenek18
Messages: 60
Registered: April 2019

Member

thanks!

Report message to a moderator

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 Nov 21 23:36:03 CET 2024

Total time taken to generate the page: 0.03695 seconds