| bar graph Murcko Skeleton and count [message #1751] |
Thu, 13 October 2022 21:46  |
khom
Messages: 9
Registered: April 2018
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Junior Member |
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Dear fellow users,
I am trying to plot a bar graph with the Murcko Ring systems (Chemistry --> Analyze Scaffold --> Murcko Skeleton) on the x-axis and with the number of molecules belonging to a particular ring system as the value for the vertical bars. The scheme I used with a file of 97 entries worked, but failed for a file with 2000 entries. The error message was: "A bar chart is not shown because an axis is assigned to a column that does not contain categories". My troubleshooting attempt of excluding the entries without a Murcko Skeleton did not succeed; however, reducing the number of entries to about 200 worked. Is this a (my) computer issue ? Thank you.
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| Re: bar graph Murcko Skeleton and count [message #1754 is a reply to message #1753] |
Wed, 19 October 2022 16:56  |
khom
Messages: 9
Registered: April 2018
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Junior Member |
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Dear Thomas,
Thank you for your quick response. My original goal of plotting the frequencies of a structure in a bar graph for a large dataset, is not efficient at all. Upon searching the DataWarrior forum (which is what I should have done initially), I learned that I should first calculate the frequency with the function frequencyInCategory("PlateID","Murcko"), and then display the results in a scatter plot. I was able to display the frequency of interest for over 3000 Murcko structures AND still get a readable information, as in attached. Thank you to you and fellow warriors.
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