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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

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

Thu, 20 February 2025 11:19

thomas
Messages: 731
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.

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