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How to add the "Structure of smile similarity" score to the colume [message #1821] Mon, 30 January 2023 04:14 Go to next message
Shane is currently offline  Shane
Messages: 2
Registered: January 2023
Junior Member
Dear DW forum,

I've tried a similarity analysis by the SkelSpheres descriptor.
I could get the different data columns (such as Neighbor Count, Neighbor Cluster No, Neighbor Cluster Size, and Neighbor Similarity SkelSpheres 80%), and Simiarity chart.
In the simiarity chart, choose reference structure, then I can get the "Neighbor Analysis X&Y" and "Structure of smile similarity" of this structure. After that, move the mouse to another structure (no click), can get "Structure of smile similarity" based on reference structure.(Figure 1&2).
So, there is a problem that I cannot find the option about to add "Structure of smile similarity" based on reference structure in the empty column.

Thank you for your help
Shane
  • Attachment: Figure 1.png
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  • Attachment: Figure 2.JPG
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Re: How to add the "Structure of smile similarity" score to the colume [message #1823 is a reply to message #1821] Mon, 30 January 2023 10:30 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 646
Registered: June 2014
Senior Member
Dear Shane,

You can do that, but not with a simple mouse click:
-move the mouse over the selected reference structure (or marker representing it), right mouse click and choose
'Copy->Structure of SMILES As->ID-Code'
-In the main menu choose 'Data->Add Calculated Values'. As formula use:
chemsim(SkelSpheres_of_StructureofSMILES,"ffmPP@CN@aQTfVUyWeVeijZjjjjZ@@ ")
(instead of ffmPP... use your copied idcode!)

Thomas

[Updated on: Mon, 30 January 2023 10:31]

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Re: How to add the "Structure of smile similarity" score to the colume [message #1825 is a reply to message #1823] Tue, 31 January 2023 03:53 Go to previous message
Shane is currently offline  Shane
Messages: 2
Registered: January 2023
Junior Member
Hi Thomas

Thank you for your help.
I can do it!

Shane
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