openmolecules.org Forum: Functionality » Aligning molecules to a common substructure

Home » DataWarrior » Functionality » Aligning molecules to a common substructure

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

Re: Aligning molecules to a common substructure [message #651 is a reply to message #644]

Mon, 07 October 2019 00:02

nbehrnd
Messages: 233
Registered: June 2019

Senior Member

Please indicate if I'm wrong, but I understand your case like aiming to sort molecules
featuring the same core substructure in groups together. If so, I suggest to try
Chemistry -> Analyse Scaffolds -> Murcko scaffold. This will add a new column which
equally allows sorting of the data set, e.g. to alter a sort by structure (here, the
first column):

index.php?t=getfile&id=115&private=0

by a sorting according to the Murcko scaffold (here the third column):

index.php?t=getfile&id=116&private=0

As usual, the header of the column (e.g., the third one) may be renamed to your needs.
Note, the manual includes an illustrated definition about different scaffold criteria
available to you ( http://www.openmolecules.org/help/chemistry.html#ScaffoldAna lysis).

Norwid

Attachment: sort_structure.png
(Size: 6.16KB, Downloaded 882 times)
Attachment: sort_MurckoScaffold.png
(Size: 6.03KB, Downloaded 932 times)

Report message to a moderator

[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

Previous Topic:	New feature request: align structures
Next Topic:	Conformers and xyz

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Fri Jul 11 01:45:09 CEST 2025

Total time taken to generate the page: 0.05368 seconds