How to retrieve columns from my original sdf file after virtual screening and add to my hitlist.

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MolSoft ICM Knowledge Base

Mar 22, 2017, 7:40:27 PM3/22/17
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I have undertaken structure-based Virtual Ligand Screening and I have made a hitlist. I docked from an index of the sdf and I want to add the columns from my original sdf file into the hitlist - how can I do this?

You can extract data from the original sdf file (e.g. ScreeningDB) using the index .IX column in the hitlist (mydock_answers).

read index "//path/ScreeningDB.inx" #read in index 
read table index ScreeningDB[mydock_answers.IX] 

Andrew Orry

Mar 31, 2021, 11:39:39 AM3/31/21
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In the GUI

You can index in Docking/Tools/Index Mol..

You can dock the index Docking/Setup Batch from index

Then in hitlist click on the button below


Andrew Orry

Jul 7, 2022, 12:21:26 PM7/7/22
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The following commands will merge the columns in the original sd file with your hitlist. Replace index path and DB.inx with the correct path and name and mydock_answers1.IX with the name of your hitlists.
read index "/path/to/index/DB.inx" name="INX"
 read table index INX[mydock_answers1.IX] name="T_tmp"
 join mydock_answers1.IX T_tmp.IX left name="mydock_answers1"
delete T_tmp

On Wednesday, March 22, 2017 at 4:40:27 PM UTC-7 MolSoft ICM Knowledge Base wrote:
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