openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » comparing diversity (comparing two different compound libraries)

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

comparing diversity [message #2384]

Fri, 31 January 2025 11:05

sansun
Messages: 50
Registered: April 2019

Member

I was wondering if it is possible to answer the following using DW.

Out of two libraries of small molecules (A and B), which one is more diverse?

Is it possible to get a single number representing a library's diversity that can be compared?

Thanks
SS

Report message to a moderator

Re: comparing diversity [message #2390 is a reply to message #2384]

Thu, 20 February 2025 11:19

thomas
Messages: 747
Registered: June 2014

Senior Member

I don't see anything obvious. One way might be to calculate the mean or median of all mutual compound similarities. This would require just a few lines of Java-code with OpenChemLib, but DataWarrior doesn't do that.

Report message to a moderator

Previous Topic:	Similarity Analysis query
Next Topic:	Out of memory

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Jun 28 16:29:04 CEST 2026

Total time taken to generate the page: 0.00505 seconds