openmolecules.org Forum: Functionality » Assign cluster name based on cluster size

Home » DataWarrior » Functionality » Assign cluster name based on cluster size

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

Re: Assign cluster name based on cluster size [message #1589 is a reply to message #1587]

Sat, 09 April 2022 20:29

nbehrnd
Messages: 240
Registered: June 2019

Senior Member

The following doesn't offer the automatic sort (and perhaps eventual cumulative distribution) you look for.

Yet because each cluster's molecule is labeled by the integer of the cluster, one may use it and request DataWarrior to plot a histogram (bin size 1, starting by 1 along the abscissa, number of molecules per bin along the ordinate) to identify the most populated bin/to check if the distribution of bins perhaps is bi/polymodal. For smaller numbers of bins, it might be helpful to add the number of molecules (view options for statistical graphs) to the drawing.

Norwid

Attachment: example.png
(Size: 8.55KB, Downloaded 658 times)

Report message to a moderator

[Message index]

		Assign cluster name based on cluster size By: mcmc on Thu, 07 April 2022 13:46
		Re: Assign cluster name based on cluster size By: nbehrnd on Sat, 09 April 2022 20:29
		Re: Assign cluster name based on cluster size By: mcmc on Mon, 11 April 2022 17:27
		Re: Assign cluster name based on cluster size By: nbehrnd on Fri, 22 April 2022 22:46
		Re: Assign cluster name based on cluster size By: DrCJM on Fri, 05 August 2022 07:46

Previous Topic:	Updating columns
Next Topic:	Find & Replace or alternative for stereoisomers

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Jun 10 09:56:42 CEST 2026

Total time taken to generate the page: 0.00491 seconds