| 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: 715
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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