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

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Mar 22, 2017, 7:40:27 PM3/22/17
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Question:

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?

Answer:
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

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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

nnijdelfoiabokhi.png


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