openmolecules.org Forum: Functionality » Molecules representative within a cluster

Home » DataWarrior » Functionality » Molecules representative within a cluster

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

Molecules representative within a cluster [message #1185]

Sat, 09 January 2021 17:34

jfsanchezs
Messages: 1
Registered: January 2021

Junior Member

Greetings.

I have read that the molecules marked as the representative is the most similar to all others in the cluster. However, I don't understand how this molecule is defined. Under which parameters the "representative molecule" is calculated?

Thank you for your attention and support.

PD. Congrats on this amazing software, BTW.

Report message to a moderator

Re: Molecules representative within a cluster [message #1188 is a reply to message #1185]

Wed, 13 January 2021 20:58

thomas
Messages: 747
Registered: June 2014

Senior Member

For any molecule in any cluster all similarity values to all other molecules within the same cluster are added. Within a cluster all molecules have the same number of other cluster members. Therefore, that molecule with the highest similarity sum within one cluster is the one that on average is most similar to all other cluster members and therefore is the one that is most central in a cluster. Does this explain it?

Report message to a moderator

Previous Topic:	Can you disable SMILES conversion?
Next Topic:	Column Resorting Tool

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Mon Aug 17 09:57:25 CEST 2026

Total time taken to generate the page: 0.00572 seconds