openmolecules.org

 
Home » DataWarrior » Cheminformatics » Flexophore (Can we use this for PCA?)
Flexophore [message #537] Wed, 17 April 2019 09:08 Go to next message
sansun is currently offline  sansun
Messages: 50
Registered: April 2019
Member
Is it possible to carry out PCA analysis using flexophore descriptor?
I calculated this descriptor for my dataset but it doesn't appear in the window when I tried to do PCA, for selection. However, I am able to see other descriptors there (Skelsphere, SphereSp, etc).

Thanks!

Report message to a moderator

Re: Flexophore [message #538 is a reply to message #537] Wed, 17 April 2019 20:05 Go to previous message
thomas is currently offline  thomas
Messages: 747
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

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

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Thu Oct 29 10:03:40 CET 2026

Total time taken to generate the page: 0.00527 seconds
openmolecules.org