openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » compare datatets

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

compare datatets [message #189]

Fri, 19 August 2016 15:00

david.l
Messages: 3
Registered: August 2016

Junior Member

Dear users,
I would like to compare at least two datasets in order to visualize their chemical space (3D or 2D) according to descriptors used to display it. Is this possible in Datawarrior?
Best regards
David

Report message to a moderator

Re: compare datatets [message #191 is a reply to message #189]

Sun, 21 August 2016 01:01

thomas
Messages: 730
Registered: June 2014

Senior Member

With the Append File function you may combine two or more files into one.
You can configure this such that a new column contains the name of the original datasets.

Then you may run a PCA, create a SOM or (which I would prefer) do a similarity analysis
(best with the SkeletonSpheres descriptor, which should create before starting the analysis).
In any case you get a 2D- or 3D-view (the latter in the PCA case) where you may color markers
by dataset name. This way you visualize how the original datasets cluster in the combined chemical
space.

Hope this helps,

Thomas

Report message to a moderator

Previous Topic:	Forcing column headers on import, using regression
Next Topic:	Possible to create substructure SMILES column?

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed May 21 19:43:27 CEST 2025

Total time taken to generate the page: 0.03469 seconds