Draw a curve showing the maximum property predictions iteration number

#1

Hi

For a project, I have a problem to draw a curve showing the maximum property predictions obtained vs. iteration number from the results obtained running the RetroPath2.0-Mods-iQSAR-v2 workflow (downloadable via this link): https://www.myexperiment.org/workflows/5029.html

To the Input Node it is necessary to have:
-Should one consider explicit Hs? No
-Number of iteration : 100
-Maximum molecular weight for compounds: 1,000
-Source file (.csv) is: " source.csv " . It is in this file https://www.myexperiment.org/files/1927.html
-Rules files (.csv) is : “rules-chemistry-switch.csv”. It is in this file https://www.myexperiment.org/files/1927.html
-Number of subsets for the tournament selection : 10
-Number of best structures to keep in each subset : 2
All boxes must be ticked.

To the Output Node it is necessary to put
-Path to the result folder : choose a folder
-Name of the global result file (will be written inside the result folder) “result.csv”.

The training set for CSV Reader is in this file https://www.myexperiment.org/files/1927.html. It’s is name : "setny-training-set "

It is an interesting workflow. The output of results can take up to 15 minutes.

I would like, in addition, to draw the molecules having the highest predicted value at the first iteration and the last iteration.

Thank you if you have an idea !

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#2

Hi David,

I need to close the topic as this is similar to the other post you opened and with this very confusing to the user.

For others who want to help or follow: ‘Morgan’ descriptor : Draw a curve showing the maximum property predictions obtained vs. iteration number.

Best,
Martyna

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closed #3
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