How to create actives and decoys for dockopt

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How to create actives and decoys for dockopt


Get the list of actives.smi .

Create decoys using TLDR. or command line

Build 3D of the actives using TLDR

Build 3D of the decoys using TLDR

Download the results from TLDR and format into tgz files.

repackage in a format that dockopt expects.


special instructions if you are in the Shoichet Lab

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