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Forcing column headers on import, using regression [message #184] Tue, 26 July 2016 03:13 Go to next message
skarrila is currently offline  skarrila
Messages: 1
Registered: July 2016
Junior Member
I use this package for exploratory data visualization, not for cheminformatics.

To de-pivot I need to have the first row of my cut/paste Excel data as headers. I managed to force this by making an extra column with string in first row and numbers after that; otherwise I got generic column names. Is there some built-in feature for the purpose of forcing a row to become column headers? If not, how can I effectively cut/paste a row to become headers?

The package is excellent in what it does, but I can't access the least squares regression with my data. If you simply have a column "y" as targeted output, and columns "x1",..., "xn" as model inputs, how is linear regression executed to fit a predictive model? It seems that the regression function is currently "hidden" so it can only be used with computed chemical characteristics...

Thank you and best regards.


Seppo
Re: Forcing column headers on import, using regression [message #185 is a reply to message #184] Tue, 09 August 2016 13:36 Go to previous message
thomas is currently offline  thomas
Messages: 151
Registered: June 2014
Senior Member
Sorry for the delay. I see the point and added two menu options to enforce pasting with and without a header row. The 'Paste' macro task now also has these options.

To your second point: I had built in a PLS regression only temporarily and just for the purpose of calculating atom type based contributions for polar and non-polar surface prediction, but I didn't invest the time to build an UI, test, and document it to open it for general model building. If there is sufficient interest, I may add it after the upcoming DataWarrior update.

Kind regards,

Thomas
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