openmolecules.org Forum: Cheminformatics

Search
Help
Members
Register
Login
Home

Home » DataWarrior » Cheminformatics » Flexophore (Can we use this for PCA?)

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

Re: Flexophore [message #538 is a reply to message #537]

Wed, 17 April 2019 20:05

thomas
Messages: 736
Registered: June 2014

Senior Member

no you cannot, because the flexophore is not a vector. It is a much more complex descriptor: a complete graph of all interaction points, where nodes consist of force field atom types and edges are the distance histogram over a set of representative conformers. A PCA needs many numerical dimensions as input.

Thomas

Report message to a moderator

[Message index]

		Flexophore By: sansun on Wed, 17 April 2019 09:08
		Re: Flexophore By: thomas on Wed, 17 April 2019 20:05

Previous Topic:	issue with permeability
Next Topic:	tox predict folder

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Thu Sep 18 08:53:07 CEST 2025

Total time taken to generate the page: 0.12374 seconds