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compare datatets [message #189] Fri, 19 August 2016 15:00 Go to next message
david.l is currently offline  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
Re: compare datatets [message #191 is a reply to message #189] Sun, 21 August 2016 01:01 Go to previous message
thomas is currently offline  thomas
Messages: 146
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
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