openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » SkelSpheres (Understanding how descriptor works)

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

SkelSpheres [message #610]

Fri, 23 August 2019 10:06

amdlea002
Messages: 1
Registered: August 2019

Junior Member

Hi
I am currently using Skelspheres for PCA, but I am struggling to conceptualise how this descriptor works. Could you help me to understand how it is calculated/refer to me any literature?
Thank you

Report message to a moderator

Re: SkelSpheres [message #611 is a reply to message #610]

Fri, 23 August 2019 23:21

thomas
Messages: 732
Registered: June 2014

Senior Member

there is a paper, which explains it a little: https://www.ingentaconnect.com/contentone/scs/chimia/2017/00 000071/00000010/art00005?crawler=true&mimetype=applicati on/pdf (starting on page 674)

Report message to a moderator

Previous Topic:	Self Organizing Maps
Next Topic:	Computational Chemistry

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Thu Aug 21 15:32:46 CEST 2025

Total time taken to generate the page: 0.05710 seconds