openmolecules.org Forum: Cheminformatics » Count # scaffolds by plate ID

Home » DataWarrior » Cheminformatics » Count # scaffolds by plate ID

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

Re: Count # scaffolds by plate ID [message #1281 is a reply to message #1280]

Wed, 05 May 2021 06:23

amorrison
Messages: 38
Registered: March 2016

Member

Hi Greg,
Would either of these achieve what you are aiming to do.

a) Generate Murcko scaffolds then calculate 'Frequency of same value in same category' - frequencyInCategory(category-column, value-column). Where the category-column is the plateID and the value-column is the Murcko.

b) Generate Murcko scaffolds then merge rows on both Murcko and PlateID. This would give you the list of compoundIDs with the same Murcko in one cell which you could then do a valueCount to get the number of compounds.

Best,

Angus

Report message to a moderator

[Message index]

		Count # scaffolds by plate ID By: chemtv on Mon, 03 May 2021 16:35
		Re: Count # scaffolds by plate ID By: nbehrnd on Mon, 03 May 2021 18:02
		Re: Count # scaffolds by plate ID By: chemtv on Tue, 04 May 2021 14:47
		Re: Count # scaffolds by plate ID By: chemtv on Tue, 04 May 2021 14:49
		Re: Count # scaffolds by plate ID By: nbehrnd on Tue, 04 May 2021 19:06
		Re: Count # scaffolds by plate ID By: amorrison on Wed, 05 May 2021 06:23
		Re: Count # scaffolds by plate ID By: chemtv on Wed, 05 May 2021 23:23
		Re: Count # scaffolds by plate ID By: nbehrnd on Thu, 06 May 2021 14:24
		Re: Count # scaffolds by plate ID By: chemtv on Fri, 07 May 2021 20:11

Previous Topic:	Visualising SMILES string
Next Topic:	cumlativeSumInCategory

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Nov 24 14:17:41 CET 2024

Total time taken to generate the page: 0.03713 seconds