| How to add the "Structure of smile similarity" score to the colume [message #1821] |
Mon, 30 January 2023 04:14  |
Shane
Messages: 2
Registered: January 2023
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Junior Member |
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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
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Attachment: Figure 1.png
(Size: 140.06KB, Downloaded 151 times)
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Attachment: Figure 2.JPG
(Size: 66.21KB, Downloaded 131 times)
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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  |
thomas
Messages: 711
Registered: June 2014
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Senior Member |
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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] Report message to a moderator |
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